Recent chemistry articles citing
Chemical synthesis, docking studies and biological effects of a pan peroxisome proliferator-activated receptor agonist and cyclooxygenase inhibitor
Title: Chemical synthesis, docking studies and biological effects of a pan peroxisome proliferator-activated receptor agonist and cyclooxygenase inhibitor
Author(s): Santin, Jose Roberto; Uchoa, Flavia D. T.; Lima, Maria do Carmo A.; et al.
Source: EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 48 (4-5): 689-697 MAR 12 2013
Document Type: Article
Toward a Physically Based Quantitative Modeling of Impact Sensitivities
Title: Toward a Physically Based Quantitative Modeling of Impact Sensitivities
Author(s): Mathieu, Didier
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 117 (10): 2253-2259 MAR 14 2013
Document Type: Article
Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking
Title: Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking
Author(s): Goodarzi, Mohammad; Bora, Alina; Borota, Ana; et al.
Source: CURRENT PHARMACEUTICAL DESIGN, 19 (12): 2194-2203 APR 2013
Document Type: Article
Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Title: Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Author(s): Paasche, Alexander; Schirmeister, Tanja; Engels, Bernd
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (3): 1765-1777 MAR 2013
Document Type: Article
A Straightforward Route to Homoallyl-Homocrotylamines Promoted by a Titanium Complex
Title: A Straightforward Route to Homoallyl-Homocrotylamines Promoted by a Titanium Complex
Author(s): Toulot, Stephanie; Bonnin, Quentin; Comte, Virginie; et al.
Source: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, (4): 736-741 FEB 2013
Document Type: Article
ASSESSING THE RELIABILITY OF PREDICTIVE ACTIVITY COEFFICIENT MODELS FOR MOLECULES CONSISTING OF SEVERAL FUNCTIONAL GROUPS
Title: ASSESSING THE RELIABILITY OF PREDICTIVE ACTIVITY COEFFICIENT MODELS FOR MOLECULES CONSISTING OF SEVERAL FUNCTIONAL GROUPS
Author(s): Gerber, R. P.; Soares, R. P.
Source: BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING, 30 (1): 1-11 JAN-MAR 2013
Document Type: Article
Negative Ion Photoelectron Spectroscopy Reveals Thermodynamic Advantage of Organic Acids in Facilitating Formation of Bisulfate Ion Clusters: Atmospheric Implications
Title: Negative Ion Photoelectron Spectroscopy Reveals Thermodynamic Advantage of Organic Acids in Facilitating Formation of Bisulfate Ion Clusters: Atmospheric Implications
Author(s): Hou, Gao-Lei; Lin, Wei; Deng, S. H. M.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4 (5): 779-785 MAR 7 2013
Document Type: Article
Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Title: Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Author(s): Leverentz, Hannah R.; Qi, Helena W.; Truhlar, Donald G.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (2): 995-1006 FEB 2013
Document Type: Article
Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations
Title: Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations
Author(s): Birgin, Ernesto G.; Martinez, J. M.; Martinez, Leandro; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (2): 1043-1051 FEB 2013
Document Type: Article
4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Title: 4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Author(s): Viana, Rommel B.; Santos, Evania D. A.; Valencia, Leidy J.; et al.
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 102 (): 386-392 FEB 2013
Document Type: Article
Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies
Title: Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies
Author(s): Cojocaru, Corneliu; Rotaru, Alexandru; Harabagiu, Valeria; et al.
Source: JOURNAL OF MOLECULAR STRUCTURE, 1034 (): 162-172 FEB 27 2013
Document Type: Article
Synthesis, Structure-Activity Relationships (SAR) and in Silico Studies of Coumarin Derivatives with Antifungal Activity
Title: Synthesis, Structure-Activity Relationships (SAR) and in Silico Studies of Coumarin Derivatives with Antifungal Activity
Author(s): de Araujo, Rodrigo S. A.; Guerra, Felipe Q. S.; Lima, Edeltrudes de O.; et al.
Source: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14 (1): 1293-1309 JAN 2013
Document Type: Article
Toward Mechanosynthesis of Diamondoid Structures: IX Commercial Capped CNT Scanning Probe Microscopy Tip as Nowadays Available Tool for Silylene Molecule and Silicon Atom Transfer
Title: Toward Mechanosynthesis of Diamondoid Structures: IX Commercial Capped CNT Scanning Probe Microscopy Tip as Nowadays Available Tool for Silylene Molecule and Silicon Atom Transfer
Author(s): Herman, Aleksander
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 9 (12): 2240-2244 DEC 2012
Document Type: Article
Structural significance of hypermodified nucleic acid base hydroxywybutine (OHyW) which occur at 37th position in the anticodon loop of yeast tRNA(Phe)
Title: Structural significance of hypermodified nucleic acid base hydroxywybutine (OHyW) which occur at 37th position in the anticodon loop of yeast tRNA(Phe)
Author(s): Kumbhar, Navanath M.; Kumbhar, Bajarang V.; Sonawane, Kailas D.
Source: JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 38 (): 174-185 SEP 2012
Document Type: Article
Differential Evolution-Binary Particle Swarm Optimization Algorithm for the Analysis of Aryl beta-Diketo Acids for HIV-1 Integrase Inhibition
Title: Differential Evolution-Binary Particle Swarm Optimization Algorithm for the Analysis of Aryl beta-Diketo Acids for HIV-1 Integrase Inhibition
Author(s): Ko, Gene M.; Reddy, A. Srinivas; Kumar, Sunil; et al.
Source: 2012 IEEE CONGRESS ON EVOLUTIONARY COMPUTATION (CEC), (): 2012
Document Type: Proceedings Paper
Creation of 3-dimensional carbon nanostructures from UV irradiation of carbon dioxide at room temperature
Title: Creation of 3-dimensional carbon nanostructures from UV irradiation of carbon dioxide at room temperature
Author(s): Aschenbrenner, Ortrud; Fukuda, Takahiro; Hasumura, Takashi; et al.
Source: JOURNAL OF SUPERCRITICAL FLUIDS, 72 (): 1-6 DEC 2012
Document Type: Article
Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
Title: Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
Author(s): Stewart, James J. P.
Source: JOURNAL OF MOLECULAR MODELING, 19 (1): 1-32 JAN 2013
Document Type: Article
Structural Investigation of Anti-Trypanosoma cruzi 2-Iminothiazolidin-4-ones Allows the Identification of Agents with Efficacy in Infected Mice
Title: Structural Investigation of Anti-Trypanosoma cruzi 2-Iminothiazolidin-4-ones Allows the Identification of Agents with Efficacy in Infected Mice
Author(s): Magalhaes Moreira, Diogo Rodrigo; Manso Costa, Salvana Priscylla; Hernandes, Marcelo Zaldini; et al.
Source: JOURNAL OF MEDICINAL CHEMISTRY, 55 (24): 10918-10936 DEC 27 2012
Document Type: Article
Search for Molecular Basis of Antifungal Activity of Thiosemicarbazide Derivatives: A Combined in vitro Antifungal and Enzymatic Studies with in Silico Docking
Title: Search for Molecular Basis of Antifungal Activity of Thiosemicarbazide Derivatives: A Combined in vitro Antifungal and Enzymatic Studies with in Silico Docking
Author(s): Siwek, Agata; Staczek, Pawel; Strzelczyk, Aleksandra; et al.
Source: LETTERS IN DRUG DESIGN & DISCOVERY, 10 (1): 2-10 JAN 2013
Document Type: Article
Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine
Title: Application of the reaction class transition state theory to the kinetics of hydrogen abstraction reactions of alkanes by atomic chlorine
Author(s): Piansawan, Tammarat; Kungwan, Nawee; Jungsuttiwong, Siriporn
Source: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1011 (): 65-74 MAY 1 2013
Document Type: Article
Meta-Para-Linked Octaaza[1(8)]cyclophanes and Their Polycationic States
Title: Meta-Para-Linked Octaaza[1(8)]cyclophanes and Their Polycationic States
Author(s): Sakamaki, Daisuke; Ito, Akihiro; Furukawa, Ko; et al.
Source: JOURNAL OF ORGANIC CHEMISTRY, 78 (7): 2947-2956 APR 5 2013
Document Type: Article
Tautomerism in Quinoxalines Derived from the 1,4-Naphthoquinone Nucleus: Acid Mediated Synthesis, X-ray Molecular Structure of 5-Chlorobenzo[f]quinoxalin-6-ol and Density Functional Theory Calculations
Title: Tautomerism in Quinoxalines Derived from the 1,4-Naphthoquinone Nucleus: Acid Mediated Synthesis, X-ray Molecular Structure of 5-Chlorobenzo[f]quinoxalin-6-ol and Density Functional Theory Calculations
Author(s): Gomez, Javier A. G.; Lage, Mateus R.; Carneiro, Jose Walkimar de M.; et al.
Source: JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 24 (2): 219-+ FEB 2013
Document Type: Article
Structure-Based Drug Design Studies on a Series of Aldolase Inhibitors
Title: Structure-Based Drug Design Studies on a Series of Aldolase Inhibitors
Author(s): Ferreira, Leonardo G.; dos Santos, Ricardo N.; Andricopulo, Adriano D.
Source: JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 24 (2): 201-211 FEB 2013
Document Type: Article
Thermodynamics of oligomer formation: implications for secondary organic aerosol formation and reactivity
Title: Thermodynamics of oligomer formation: implications for secondary organic aerosol formation and reactivity
Author(s): DePalma, Joseph W.; Horan, Andrew J.; Hall, Wiley A.; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (18): 6935-6944 2013
Document Type: Article
The role of imidazole in peptide cyclization by transesterification: parallels to the catalytic triads of serine proteases
Title: The role of imidazole in peptide cyclization by transesterification: parallels to the catalytic triads of serine proteases
Author(s): Byler, Kendall G.; Li, Yangmei; Houghten, Richard A.; et al.
Source: ORGANIC & BIOMOLECULAR CHEMISTRY, 11 (18): 2979-2987 2013
Document Type: Article
Discovery of subtype selective muscarinic receptor antagonists as alternatives to atropine using in silico pharmacophore modeling and virtual screening methods
Title: Discovery of subtype selective muscarinic receptor antagonists as alternatives to atropine using in silico pharmacophore modeling and virtual screening methods
Author(s): Bhattacharjee, Apurba K.; Pomponio, James W.; Evans, Sarah A.; et al.
Source: BIOORGANIC & MEDICINAL CHEMISTRY, 21 (9): 2651-2662 MAY 1 2013
Document Type: Article
QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase
Title: QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase
Author(s): Wang, Zhen; Ferrer, Silvia; Moliner, Vicent; et al.
Source: BIOCHEMISTRY, 52 (13): 2348-2358 APR 2 2013
Document Type: Article
Synthesis, molecular modeling study, preliminary antibacterial, and antitumor evaluation of N-substituted naphthalimides and their structural analogues
Title: Synthesis, molecular modeling study, preliminary antibacterial, and antitumor evaluation of N-substituted naphthalimides and their structural analogues
Author(s): El-Azab, Adel S.; Alanazi, Amer M.; Abdel-Aziz, Naglaa I.; et al.
Source: MEDICINAL CHEMISTRY RESEARCH, 22 (5): 2360-2375 MAY 2013
Document Type: Article
Synthesis and in vitro anticancer activity of novel thiazacridine derivatives
Title: Synthesis and in vitro anticancer activity of novel thiazacridine derivatives
Author(s): da Rocha Pitta, Marina Galdino; Souza, Erika Silva; Araujo Barros, Francisco Washington; et al.
Source: MEDICINAL CHEMISTRY RESEARCH, 22 (5): 2421-2429 MAY 2013
Document Type: Article
New molecular scaffolds for the design of Alzheimer's acetylcholinesterase inhibitors identified using ligand- and receptor-based virtual screening
Title: New molecular scaffolds for the design of Alzheimer's acetylcholinesterase inhibitors identified using ligand- and receptor-based virtual screening
Author(s): Chitranshi, Nitin; Gupta, Shipra; Tripathi, Pushpendra Kumar; et al.
Source: MEDICINAL CHEMISTRY RESEARCH, 22 (5): 2328-2345 MAY 2013
Document Type: Article
Michael JS Dewar: A Model Iconoclast
Title: Michael JS Dewar: A Model Iconoclast
Author(s): Healy, Eamonn F.
Source: PIONEERS OF QUANTUM CHEMISTRY, 1122 (): 139-153 2013
Document Type: Proceedings Paper
Connecting Protein Conformational Dynamics with Catalytic Function As Illustrated in Dihydrofolate Reductase
Title: Connecting Protein Conformational Dynamics with Catalytic Function As Illustrated in Dihydrofolate Reductase
Author(s): Fan, Yao; Cembran, Alessandro; Ma, Shuhua; et al.
Source: BIOCHEMISTRY, 52 (12): 2036-2049 MAR 26 2013
Document Type: Article
Perfluorinated poly(dimethylsiloxane) via the covalent attachment of perfluoroalkylsilanes on the oxidized surface: Effects on zeta-potential values
Title: Perfluorinated poly(dimethylsiloxane) via the covalent attachment of perfluoroalkylsilanes on the oxidized surface: Effects on zeta-potential values
Author(s): Sun, Peiling; Horton, J. Hugh
Source: APPLIED SURFACE SCIENCE, 271 (): 344-351 APR 15 2013
Document Type: Article
Quantitative Structure-Activity Relationship (QSAR) Study of a Series of Benzimidazole Derivatives as Inhibitors of Saccharomyces Cerevisiae
Title: Quantitative Structure-Activity Relationship (QSAR) Study of a Series of Benzimidazole Derivatives as Inhibitors of Saccharomyces Cerevisiae
Author(s): Podunavac-Kuzmanovic, Sonja O.; Cvetkovic, Dragoljub D.; Jevric, Lidija R.; et al.
Source: ACTA CHIMICA SLOVENICA, 60 (1): 26-33 2013
Document Type: Article
Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices
Title: Improving the Charge Transport in Self-Assembled Monolayer Field-Effect Transistors: From Theory to Devices
Author(s): Jaeger, Christof M.; Schmaltz, Thomas; Novak, Michael; et al.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135 (12): 4893-4900 MAR 27 2013
Document Type: Article
Isolated large pi systems in pyrene-fluorene derivatives for intramolecular through-space interaction in organic semiconductors
Title: Isolated large pi systems in pyrene-fluorene derivatives for intramolecular through-space interaction in organic semiconductors
Author(s): Tang, Chao; Xu, Hui; Liu, Feng; et al.
Source: ORGANIC ELECTRONICS, 14 (3): 782-789 MAR 2013
Document Type: Article
Modeling Partial Atomic Charge of Organic Molecule and Mutated Amino Acid in a Protein-Ligand Complex for Molecular Mechanics Simulation
Title: Modeling Partial Atomic Charge of Organic Molecule and Mutated Amino Acid in a Protein-Ligand Complex for Molecular Mechanics Simulation
Author(s): Park, Kyung Lae
Source: BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 34 (1): 299-302 JAN 20 2013
Document Type: Article
Synthesis and characterization of 10-hydroxycamptothecin - sebacate - layered double hydroxide nanocomposites
Title: Synthesis and characterization of 10-hydroxycamptothecin - sebacate - layered double hydroxide nanocomposites
Author(s): Pang, Xiujiang; Ma, Xiuming; Li, Dongxiang; et al.
Source: SOLID STATE SCIENCES, 16 (): 71-75 FEB 2013
Document Type: Article
Anti-cancer Drug Development: Computational Strategies to Identify and Target Proteins Involved in Cancer Metabolism
Title: Anti-cancer Drug Development: Computational Strategies to Identify and Target Proteins Involved in Cancer Metabolism
Author(s): Mak, Lora; Liggi, Sonia; Tan, Lu; et al.
Source: CURRENT PHARMACEUTICAL DESIGN, 19 (4): 532-577 FEB 2013
Document Type: Article
Unveiling the Sweet Conformations of D-Fructopyranose
Title: Unveiling the Sweet Conformations of D-Fructopyranose
Author(s): Bermudez, Celina; Pena, Isabel; Cabezas, Carlos; et al.
Source: CHEMPHYSCHEM, 14 (5): 893-895 APR 2 2013
Document Type: Article
Luminescence and structural properties of thermally evaporated benzanthrone dyes thin films
Title: Luminescence and structural properties of thermally evaporated benzanthrone dyes thin films
Author(s): Bulanovs, A.; Kirilov, G.; Fleisher, M.; et al.
Source: OPTO-ELECTRONICS REVIEW, 21 (2): 227-232 JUN 2013
Document Type: Article
FDA-approved Drugs Selected Using Virtual Screening Bind Specifically to G-quadruplex DNA
Title: FDA-approved Drugs Selected Using Virtual Screening Bind Specifically to G-quadruplex DNA
Author(s): Castillo-Gonzalez, Daimel; Perez-Machado, Gisselle; Guedin, Aurore; et al.
Source: CURRENT PHARMACEUTICAL DESIGN, 19 (12): 2164-2173 APR 2013
Document Type: Article
Interactions of Aromatic Radicals with Water
Title: Interactions of Aromatic Radicals with Water
Author(s): Crespo-Otero, Rachel; Bravo-Rodriguez, Kenny; Roy, Saonli; et al.
Source: CHEMPHYSCHEM, 14 (4): 805-811 MAR 18 2013
Document Type: Article
Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models
Title: Binding Free Energy Estimation for Protein-Ligand Complex Based on MM-PBSA with Various Partial Charge Models
Author(s): Fu, Ting; Jin, Zhong; Xiu, Zhilong; et al.
Source: CURRENT PHARMACEUTICAL DESIGN, 19 (12): 2293-2307 APR 2013
Document Type: Article
Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking
Title: Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking
Author(s): Goodarzi, Mohammad; Bora, Alina; Borota, Ana; et al.
Source: CURRENT PHARMACEUTICAL DESIGN, 19 (12): 2194-2203 APR 2013
Document Type: Article
Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Title: Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Author(s): Paasche, Alexander; Schirmeister, Tanja; Engels, Bernd
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (3): 1765-1777 MAR 2013
Document Type: Article
Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study
Title: Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study
Author(s): Dral, Pavlo O.; Kivala, Milan; Cark, Timothy
Source: JOURNAL OF ORGANIC CHEMISTRY, 78 (5): 1894-1902 MAR 1 2013
Document Type: Article
ASSESSING THE RELIABILITY OF PREDICTIVE ACTIVITY COEFFICIENT MODELS FOR MOLECULES CONSISTING OF SEVERAL FUNCTIONAL GROUPS
Title: ASSESSING THE RELIABILITY OF PREDICTIVE ACTIVITY COEFFICIENT MODELS FOR MOLECULES CONSISTING OF SEVERAL FUNCTIONAL GROUPS
Author(s): Gerber, R. P.; Soares, R. P.
Source: BRAZILIAN JOURNAL OF CHEMICAL ENGINEERING, 30 (1): 1-11 JAN-MAR 2013
Document Type: Article
A theoretical analysis of substituted aromatic compounds
Title: A theoretical analysis of substituted aromatic compounds
Author(s): Bhavaraju, Manikanthan; Gwaltney, Steven R.
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113 (8): 1171-1179 APR 15 2013
Document Type: Article
Specific solvatochromism of D-pi-A type pyridinium dyes bearing various counter anions in halogenated solvents
Title: Specific solvatochromism of D-pi-A type pyridinium dyes bearing various counter anions in halogenated solvents
Author(s): Ooyama, Yousuke; Oda, Yuichiro; Mizumo, Tomonobu; et al.
Source: TETRAHEDRON, 69 (6): 1755-1760 FEB 11 2013
Document Type: Article
Sertraline and its iodine product: Experimental and theoretical vibrational studies Potential in vitro anti-thyroid activity of sertraline and iodine product toxicity with respect to male Wistar rats
Title: Sertraline and its iodine product: Experimental and theoretical vibrational studies Potential in vitro anti-thyroid activity of sertraline and iodine product toxicity with respect to male Wistar rats
Author(s): Escudero, Graciela E.; Ferraresi Curotto, Veronica; Laino, Carlos H.; et al.
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 104 (): 271-279 MAR 2013
Document Type: Article
Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations
Title: Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations
Author(s): Caballero, Julio; Poblete, Horacio; Navarro, Cristell; et al.
Source: JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 39 (): 71-78 FEB 2013
Document Type: Article
Fragmentation Energetics of Clusters Relevant to Atmospheric New Particle Formation
Title: Fragmentation Energetics of Clusters Relevant to Atmospheric New Particle Formation
Author(s): Bzdek, Bryan R.; DePalma, Joseph W.; Ridge, Douglas P.; et al.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135 (8): 3276-3285 FEB 27 2013
Document Type: Article
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
Title: Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
Author(s): Wilcken, Rainer; Zimmermann, Markus O.; Lange, Andreas; et al.
Source: JOURNAL OF MEDICINAL CHEMISTRY, 56 (4): 1363-1388 FEB 28 2013
Document Type: Article
Study of hydrophobic properties of biologically active open analogues of flavonoids
Title: Study of hydrophobic properties of biologically active open analogues of flavonoids
Author(s): Opletalova, Veronika; Kastner, Petr; Kucerova-Chlupacova, Marta; et al.
Source: JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 39 (): 61-64 FEB 2013
Document Type: Article
Analysis of the Contributions of Ring Current and Electric Field Effects to the Chemical Shifts of RNA Bases
Title: Analysis of the Contributions of Ring Current and Electric Field Effects to the Chemical Shifts of RNA Bases
Author(s): Sahakyan, Aleksandr B.; Vendruscolo, Michele
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 117 (7): 1989-1998 FEB 21 2013
Document Type: Article
Computational analysis and predictive modeling of polymorph descriptors
Title: Computational analysis and predictive modeling of polymorph descriptors
Author(s): Lee, Yugyung; Jana, Sourav; Acharya, Gayathri; et al.
Source: CHEMISTRY CENTRAL JOURNAL, 7 (): FEB 4 2013
Document Type: Article
PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels
Title: PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels
Author(s): dos Santos, Marcus V. P.; Aguiar, Eduardo C.; da Silva, Joao Bosco P.; et al.
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 34 (8): 611-621 MAR 30 2013
Document Type: Article
The role of aromaticity on the building of nanohybrid materials functionalized with metalated (Au(III), Ag(III), Cu(III)) extended porphyrins and single-walled carbon nanohorns: A theoretical study
Title: The role of aromaticity on the building of nanohybrid materials functionalized with metalated (Au(III), Ag(III), Cu(III)) extended porphyrins and single-walled carbon nanohorns: A theoretical study
Author(s): Muniz, Jesus; Sansores, Enrique; Olea, Alfredo; et al.
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113 (7): 1034-1046 APR 5 2013
Document Type: Article
Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Title: Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Author(s): Leverentz, Hannah R.; Qi, Helena W.; Truhlar, Donald G.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (2): 995-1006 FEB 2013
Document Type: Article
Thermal behavior of furosemide
Title: Thermal behavior of furosemide
Author(s): da Silva, Rita de Cassia; Semaan, Felipe Silva; Novak, Csaba; et al.
Source: JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 111 (3): 1933-1937 MAR 2013
Document Type: Article
The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach
Title: The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach
Author(s): Reis, Mauro; Alves, Claudio Nahum; Lameira, Jeronimo; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (11): 3772-3785 2013
Document Type: Article
Host-guest interaction between new nitrooxoisoaporphine and beta-cyclodextrins: Synthesis, electrochemical, electron spin resonance and molecular modeling studies
Title: Host-guest interaction between new nitrooxoisoaporphine and beta-cyclodextrins: Synthesis, electrochemical, electron spin resonance and molecular modeling studies
Author(s): Perez-Cruz, Fernanda; Aguilera-Venegas, Benjamin; Lapier, Michel; et al.
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 102 (): 226-234 FEB 2013
Document Type: Article
Structure-Activity Relationship Study of Rutaecarpine Analogous Active Against Central Nervous System Cancer
Title: Structure-Activity Relationship Study of Rutaecarpine Analogous Active Against Central Nervous System Cancer
Author(s): Martins, Gabriel R.; Napolitano, Hamilton B.; Camargo, Lilian T. F. M.; et al.
Source: JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 23 (12): 2183-2190 DEC 2012
Document Type: Article
Nonlinear optical characterizations of dibenzoylmethane in solution
Title: Nonlinear optical characterizations of dibenzoylmethane in solution
Author(s): Dwivedi, Yashashchandra; Tamashiro, Gabriel; De Boni, Leonardo; et al.
Source: OPTICS COMMUNICATIONS, 293 (): 119-124 APR 15 2013
Document Type: Article
Surface hopping dynamics of direct trans -> cis photoswitching of an azobenzene derivative in constrained adsorbate geometries
Title: Surface hopping dynamics of direct trans -> cis photoswitching of an azobenzene derivative in constrained adsorbate geometries
Author(s): Floss, Gereon; Granucci, Giovanni; Saalfrank, Peter
Source: JOURNAL OF CHEMICAL PHYSICS, 137 (23): DEC 21 2012
Document Type: Article
Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc2S@C70: Does It Possess the Conventional D5h Cage?
Title: Quantum Chemical Insight of the Dimetallic Sulfide Endohedral Fullerene Sc2S@C70: Does It Possess the Conventional D5h Cage?
Author(s): Yang, Tao; Zhao, Xiang; Nagase, Shigeru
Source: CHEMISTRY-A EUROPEAN JOURNAL, 19 (8): 2649-2654 FEB 2013
Document Type: Article
4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Title: 4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Author(s): Viana, Rommel B.; Santos, Evania D. A.; Valencia, Leidy J.; et al.
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 102 (): 386-392 FEB 2013
Document Type: Article
AM1 AND ELECTRON IMPACT MASS SPECTROMETRY STUDY OF THE FRAGMENTATION OF 4-ACYL ISOCHROMAN-1,3-DIONES
Title: AM1 AND ELECTRON IMPACT MASS SPECTROMETRY STUDY OF THE FRAGMENTATION OF 4-ACYL ISOCHROMAN-1,3-DIONES
Author(s): Djande, Abdoulaye; Sessouma, Bintou; Kini, Felix B.; et al.
Source: BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, 26 (2): 311-318 2012
Document Type: Article
Influence of the molecular interaction in the value of molecular volume for the isotropic-nematic transition of p-azoxianisol using the model HERSW in conjuntion with IPCM model
Title: Influence of the molecular interaction in the value of molecular volume for the isotropic-nematic transition of p-azoxianisol using the model HERSW in conjuntion with IPCM model
Author(s): Garcia-Sanchez, E.; Gonzalez-Cabrera, A. E.; Mendoza-Huizar, L. H.; et al.
Source: AFINIDAD, 69 (560): 259-265 OCT-DEC 2012
Document Type: Article
Synthesis and QSAR modeling 1-[3-methyl-2-(aryldiazenyl)-2H-aziren-2-yl]ethanones as potential antibacterial agents
Title: Synthesis and QSAR modeling 1-[3-methyl-2-(aryldiazenyl)-2H-aziren-2-yl]ethanones as potential antibacterial agents
Author(s): Sahu, Vinita; Sharma, Pratibha; Kumar, Ashok
Source: MEDICINAL CHEMISTRY RESEARCH, 22 (5): 2476-2485 MAY 2013
Document Type: Article
Acetylated methyl 1,2-dideoxyhex-1-enopyranuronates in density functional theory conformational studies
Title: Acetylated methyl 1,2-dideoxyhex-1-enopyranuronates in density functional theory conformational studies
Author(s): Nowacki, Andrzej; Liberek, Beata
Source: CARBOHYDRATE RESEARCH, 371 (): 1-7 APR 19 2013
Document Type: Article
PRELIMINARY STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF HEPTAMETHINE INDOCYANINE DYES FOR TUMOR-TARGETED IMAGING
Title: PRELIMINARY STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF HEPTAMETHINE INDOCYANINE DYES FOR TUMOR-TARGETED IMAGING
Author(s): Guo, Qinyuan; Luo, Shenglin; Qi, Qingrong; et al.
Source: JOURNAL OF INNOVATIVE OPTICAL HEALTH SCIENCES, 6 (1): JAN 2013
Document Type: Article
A THEORETICAL STUDY ON THE INFRARED SPECTRA, THERMODYNAMIC FUNCTIONS, AND DETONATION PARAMETERS FOR THE -CN, -NC, -NNO2 AND -ONO2 DERIVATIVES OF HNS
Title: A THEORETICAL STUDY ON THE INFRARED SPECTRA, THERMODYNAMIC FUNCTIONS, AND DETONATION PARAMETERS FOR THE -CN, -NC, -NNO2 AND -ONO2 DERIVATIVES OF HNS
Author(s): Wang, Gui-Xiang; Gong, Xue-Dong; Liu, Yan; et al.
Source: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 12 (1): FEB 2013
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Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
Title: Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation
Author(s): Magoon, Gregory R.; Green, William H.
Source: COMPUTERS & CHEMICAL ENGINEERING, 52 (): 35-45 MAY 10 2013
Document Type: Article
Comparative theoretical studies of substituted bridged bipyridines and their N-oxides
Title: Comparative theoretical studies of substituted bridged bipyridines and their N-oxides
Author(s): Liu, Hui; Gong, Xue-Dong
Source: STRUCTURAL CHEMISTRY, 24 (2): 471-480 APR 2013
Document Type: Article
Aminoxyl (Nitroxyl) Radicals in the Early Decomposition of the Nitramine RDX
Title: Aminoxyl (Nitroxyl) Radicals in the Early Decomposition of the Nitramine RDX
Author(s): Irikura, Karl K.
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 117 (10): 2233-2241 MAR 14 2013
Document Type: Article
Interactions of Aromatic Radicals with Water
Title: Interactions of Aromatic Radicals with Water
Author(s): Crespo-Otero, Rachel; Bravo-Rodriguez, Kenny; Roy, Saonli; et al.
Source: CHEMPHYSCHEM, 14 (4): 805-811 MAR 18 2013
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Virtual screening and docking exploration on estrogen receptor: An in silico approach to decipher novel anticancer agents
Title: Virtual screening and docking exploration on estrogen receptor: An in silico approach to decipher novel anticancer agents
Author(s): Meshram, Rohan J.; Bhiogade, Nilesh H.; Gacche, Rajesh N.; et al.
Source: INDIAN JOURNAL OF BIOTECHNOLOGY, 11 (4): 389-395 OCT 2012
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Advancement Towards Tin-based Anticancer Chemotherapeutics: Structural Modification and Computer Modeling Approach to Drug-Enzyme Interactions
Title: Advancement Towards Tin-based Anticancer Chemotherapeutics: Structural Modification and Computer Modeling Approach to Drug-Enzyme Interactions
Author(s): Baul, Tushar S. Basu; Dutta, Dhrubajyoti; de Vos, Dick; et al.
Source: CURRENT TOPICS IN MEDICINAL CHEMISTRY, 12 (24): 2810-2826 DEC 2012
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Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Title: Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Author(s): Paasche, Alexander; Schirmeister, Tanja; Engels, Bernd
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (3): 1765-1777 MAR 2013
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A Possible Nanoreactor: CaFe-L(ayered)D(ouble)H(ydroxide) with Intercalated Cinnamate Derivatives
Title: A Possible Nanoreactor: CaFe-L(ayered)D(ouble)H(ydroxide) with Intercalated Cinnamate Derivatives
Author(s): Sranko, D.; Murath, Sz.; Sipiczki, M.; et al.
Source: ADVANCED MATERIALS FORUM VI, PTS 1 AND 2, 730-732 (): 65-70 2013
Document Type: Proceedings Paper
Photoprocesses in styryl dyes and their pseudorotaxane complexes with cucurbit[7]uril
Title: Photoprocesses in styryl dyes and their pseudorotaxane complexes with cucurbit[7]uril
Author(s): Atabekyan, Levon S.; Vedernikov, Artem I.; Avakyan, Vitaly G.; et al.
Source: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 253 (): 52-61 FEB 1 2013
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Synthesis, crystal structure, and spectroscopic studies of 10-(1-phthalazinylazo)-9-phenanthrol (HL). Complexation of cadmium and zinc chlorides with HL
Title: Synthesis, crystal structure, and spectroscopic studies of 10-(1-phthalazinylazo)-9-phenanthrol (HL). Complexation of cadmium and zinc chlorides with HL
Author(s): Linko, R. V.; Sokol, V. I.; Polyanskaya, N. A.; et al.
Source: RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 58 (3): 284-292 MAR 2013
Document Type: Article
Biological and Structure-Activity Evaluation of Chalcone Derivatives against Bacteria and Fungi
Title: Biological and Structure-Activity Evaluation of Chalcone Derivatives against Bacteria and Fungi
Author(s): Silva, Wender A.; Andrade, Carlos Kleber Z.; Napolitano, Hamilton B.; et al.
Source: JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 24 (1): 133-U245 JAN 2013
Document Type: Article
QSAR Properties of Novel Peptidomimetic NS3 Protease Inhibitors
Title: QSAR Properties of Novel Peptidomimetic NS3 Protease Inhibitors
Author(s): Ibrahim, Medhat; Saleh, Noha A.; Elshemey, Wael M.; et al.
Source: JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10 (4): 785-788 APR 2013
Document Type: Article
Bonding, Structure, and Stability of [(Na)(n)(Phe)(m)](n+) Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase
Title: Bonding, Structure, and Stability of [(Na)(n)(Phe)(m)](n+) Clusters: Some Surprising Results from an Experimental and Theoretical Investigation in Gas Phase
Author(s): Caetano, Melissa S.; Ramalho, Teodorico C.; Vieira, Tales G.; et al.
Source: JOURNAL OF CHEMISTRY, (): 2013
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Modelling polymers with side chains: MEH-PPV and P3HT
Title: Modelling polymers with side chains: MEH-PPV and P3HT
Author(s): Batagin-Neto, A.; Oliveira, E. F.; Graeff, C. F. O.; et al.
Source: MOLECULAR SIMULATION, 39 (4): 309-321 APR 1 2013
Document Type: Article
Self-Assembly of Pyridine-Modified Lipoic Acid Derivatives on Gold and Their Interaction with Thyroxine (T4)
Title: Self-Assembly of Pyridine-Modified Lipoic Acid Derivatives on Gold and Their Interaction with Thyroxine (T4)
Author(s): Albers, Willem M.; Milani, Roberto; Tappura, Kirsi; et al.
Source: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14 (2): 3500-3513 FEB 2013
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Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field
Title: Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field
Author(s): Naserifar, Saber; Liu, Lianchi; Goddard, William A., III; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C, 117 (7): 3308-3319 FEB 21 2013
Document Type: Article
PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels
Title: PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels
Author(s): dos Santos, Marcus V. P.; Aguiar, Eduardo C.; da Silva, Joao Bosco P.; et al.
Source: JOURNAL OF COMPUTATIONAL CHEMISTRY, 34 (8): 611-621 MAR 30 2013
Document Type: Article
Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations
Title: Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations
Author(s): Poklonski, Nikolai A.; Kislyakov, Eugene F.; Vyrko, Sergey A.; et al.
Source: JOURNAL OF NANOPHOTONICS, 6 (): OCT 29 2012
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A Critical Assessment of Two-Body and Three-Body Interactions in Water
Title: A Critical Assessment of Two-Body and Three-Body Interactions in Water
Author(s): Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (2): 1103-1114 FEB 2013
Document Type: Article
Local Structures and Chemical Properties of Deprotonated Arginine
Title: Local Structures and Chemical Properties of Deprotonated Arginine
Author(s): Li, Hong-bao; Lin, Zi-jing; Luo, Yi
Source: CHINESE JOURNAL OF CHEMICAL PHYSICS, 25 (6): 681-686 DEC 27 2012
Document Type: Article
Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Title: Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Author(s): Leverentz, Hannah R.; Qi, Helena W.; Truhlar, Donald G.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (2): 995-1006 FEB 2013
Document Type: Article
Stabilization of anthocyanin and skullcap flavone complexes - Investigations with computer simulation and experimental methods
Title: Stabilization of anthocyanin and skullcap flavone complexes - Investigations with computer simulation and experimental methods
Author(s): Kalisz, Stanislaw; Oszmianski, Jan; Hladyszowski, Jerzy; et al.
Source: FOOD CHEMISTRY, 138 (1): 491-500 MAY 1 2013
Document Type: Article
4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Title: 4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Author(s): Viana, Rommel B.; Santos, Evania D. A.; Valencia, Leidy J.; et al.
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 102 (): 386-392 FEB 2013
Document Type: Article
Comparative specificities of Calreticulin Transacetylase to O-acetyl, N-acetyl and S-acetyl derivative of 4-methylcoumarins and their inhibitory effect on AFB(1)-induced genotoxicity in vitro and in vivo
Title: Comparative specificities of Calreticulin Transacetylase to O-acetyl, N-acetyl and S-acetyl derivative of 4-methylcoumarins and their inhibitory effect on AFB(1)-induced genotoxicity in vitro and in vivo
Author(s): Kumar, Ajit; Ponnan, Prija; Raj, Hanumantharao G.; et al.
Source: FOOD AND CHEMICAL TOXICOLOGY, 52 (): 216-224 FEB 2013
Document Type: Article
The Chemometric Study and Quantitative Structure Retention Relationship Modeling of Liquid Chromatography Separation of Ziprasidone Components
Title: The Chemometric Study and Quantitative Structure Retention Relationship Modeling of Liquid Chromatography Separation of Ziprasidone Components
Author(s): Nikolic, Katarina; Pavlovic, Marija; Smolinski, Adam; et al.
Source: COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 15 (9): 730-744 NOV 2012
Document Type: Article
Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies
Title: Molecular structure and electronic properties of pyridylindolizine derivative containing phenyl and phenacyl groups: Comparison between semi-empirical calculations and experimental studies
Author(s): Cojocaru, Corneliu; Rotaru, Alexandru; Harabagiu, Valeria; et al.
Source: JOURNAL OF MOLECULAR STRUCTURE, 1034 (): 162-172 FEB 27 2013
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Density Functional Theory Investigation of Anion Binding and Recognition Properties of Tri(2-pyrrolylmethyl)amine
Title: Density Functional Theory Investigation of Anion Binding and Recognition Properties of Tri(2-pyrrolylmethyl)amine
Author(s): Cao Feng; Pan Guoxiang
Source: RARE METAL MATERIALS AND ENGINEERING, 41 (): 22-25 NOV 2012
Document Type: Article
A theoretical study of JP-10 hydroperoxidation
Title: A theoretical study of JP-10 hydroperoxidation
Author(s): Turker, Lemi; Varis, Serhat; Bayar, Caglar Celik
Source: FUEL, 104 (): 128-132 FEB 2013
Document Type: Article
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
Title: Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
Author(s): Isegawa, Miho; Fiedler, Luke; Leverentz, Hannah R.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (1): 33-45 JAN 2013
Document Type: Article
Spectral properties of coumarin derivatives in various environments
Title: Spectral properties of coumarin derivatives in various environments
Author(s): Holubekova, Alzbeta; Mach, Pavel; Urban, Jan
Source: CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 11 (4): 492-501 APR 2013
Document Type: Article
Parametrization and Benchmark of DFTB3 for Organic Molecules
Title: Parametrization and Benchmark of DFTB3 for Organic Molecules
Author(s): Gaus, Michael; Goez, Albrecht; Elstner, Marcus
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (1): 338-354 JAN 2013
Document Type: Article
Water soluble indodicarbocyanine dyes based on 2,3-dimethyl-3-(4-sulfobutyl)-3H-indole-5-sulfonic acid
Title: Water soluble indodicarbocyanine dyes based on 2,3-dimethyl-3-(4-sulfobutyl)-3H-indole-5-sulfonic acid
Author(s): Markova, Larysa I.; Fedyunyayeva, Iryna A.; Povrozin, Yevgen A.; et al.
Source: DYES AND PIGMENTS, 96 (2): 535-546 FEB 2013
Document Type: Article
Calculation of Vibrational Shifts of Nitrile Probes in the Active Site of Ketosteroid Isomerase upon Ligand Binding
Title: Calculation of Vibrational Shifts of Nitrile Probes in the Active Site of Ketosteroid Isomerase upon Ligand Binding
Author(s): Layfield, Joshua P.; Hammes-Schiffer, Sharon
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135 (2): 717-725 JAN 16 2013
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Odd-Even Effect of Dopant Molecules on Clearing Temperatures of Nematic Liquid-crystal Phases
Title: Odd-Even Effect of Dopant Molecules on Clearing Temperatures of Nematic Liquid-crystal Phases
Author(s): Kishikawa, Keiki; Haga, Yuri; Inoue, Takahiro; et al.
Source: CHEMISTRY LETTERS, 41 (11): 1465-1467 NOV 5 2012
Document Type: Article
Electronic mobilities of fluorinated oligoacenes
Title: Electronic mobilities of fluorinated oligoacenes
Author(s): Ju, Xue-Hai; Liao, Xin
Source: INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 104 (1): 109-113 JAN 2013
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Dynamic and static behaviors of CH4 and CO2 in small and large cavities of hydrate
Title: Dynamic and static behaviors of CH4 and CO2 in small and large cavities of hydrate
Author(s): Ida, Tomonori; Endo, Kazunaka; Matsumoto, Daisuke; et al.
Source: JOURNAL OF MOLECULAR STRUCTURE, 1032 (): 275-280 JAN 30 2013
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Quantum design of ionic liquids for extreme chemical inertness and a new theory of the glass transition
Title: Quantum design of ionic liquids for extreme chemical inertness and a new theory of the glass transition
Author(s): Fletcher, Stephen; Black, Victoria Jane; Kirkpatrick, Iain; et al.
Source: JOURNAL OF SOLID STATE ELECTROCHEMISTRY, 17 (2): 327-337 FEB 2013
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A three-layer ONIOM model for the outside binding of cationic porphyrins and nucleotide pair DNA
Title: A three-layer ONIOM model for the outside binding of cationic porphyrins and nucleotide pair DNA
Author(s): Cardenas-Jiron, Gloria I.; Cortez-Santibanez, Luis
Source: JOURNAL OF MOLECULAR MODELING, 19 (2): 811-824 FEB 2013
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A combined experimental and theoretical approach for radical-scavenging activity of edaravone and its related derivatives
Title: A combined experimental and theoretical approach for radical-scavenging activity of edaravone and its related derivatives
Author(s): Borges, Rosivaldo S.; Queiroz, Auriekson N.; Silva, Joseane R.; et al.
Source: STRUCTURAL CHEMISTRY, 24 (1): 349-355 FEB 2013
Document Type: Article
Alkali-Metal Azides Interacting with Metal-Organic Frameworks
Title: Alkali-Metal Azides Interacting with Metal-Organic Frameworks
Author(s): Armata, Nerina; Cortese, Remedios; Duca, Dario; et al.
Source: CHEMPHYSCHEM, 14 (1): 220-226 JAN 14 2013
Document Type: Article
COMPUTATIONAL STUDY ON ACID CATALYZED RING-OPENING REACTION OF 2,4-DIETHOXY-6-TRIFLUOROMETHYL-3,4-DIHYDRO-2H-PYRAN WITH THIOLS
Title: COMPUTATIONAL STUDY ON ACID CATALYZED RING-OPENING REACTION OF 2,4-DIETHOXY-6-TRIFLUOROMETHYL-3,4-DIHYDRO-2H-PYRAN WITH THIOLS
Author(s): Ota, Norio; Kamitori, Yasuhiro; Hatakenaka, Mizuki; et al.
Source: HETEROCYCLES, 86 (1): 705-712 DEC 31 2012
Document Type: Article
Quantum-chemical investigation of the structure and electronic absorption spectra of electroluminescent zinc complexes
Title: Quantum-chemical investigation of the structure and electronic absorption spectra of electroluminescent zinc complexes
Author(s): Minaev, B. F.; Baryshnikov, G. V.; Korop, A. A.; et al.
Source: OPTICS AND SPECTROSCOPY, 114 (1): 30-40 JAN 2013
Document Type: Article
Theoretical studies on 2-(5-amino-3-nitro-1,2,4-triazolyl)-3,5-dinitropyridine (PRAN) and its derivatives
Title: Theoretical studies on 2-(5-amino-3-nitro-1,2,4-triazolyl)-3,5-dinitropyridine (PRAN) and its derivatives
Author(s): Liu, Hui; Wang, Fang; Wang, Gui-Xiang; et al.
Source: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 26 (1): 30-36 JAN 2013
Document Type: Article
Energy Level Modulation of HOMO, LUMO, and Band-Gap in Conjugated Polymers for Organic Photovoltaic Applications
Title: Energy Level Modulation of HOMO, LUMO, and Band-Gap in Conjugated Polymers for Organic Photovoltaic Applications
Author(s): Kim, Bong-Gi; Ma, Xiao; Chen, Chelsea; et al.
Source: ADVANCED FUNCTIONAL MATERIALS, 23 (4): 439-445 JAN 28 2013
Document Type: Article
Desensitization of TNAZ via Molecular Structure Modification and Explosive Properties - A DFT Study
Title: Desensitization of TNAZ via Molecular Structure Modification and Explosive Properties - A DFT Study
Author(s): Turker, Lemi; Varis, Serhat
Source: ACTA CHIMICA SLOVENICA, 59 (4): 749-759 2012
Document Type: Article
The application of quantum mechanics in structure-based drug design
Title: The application of quantum mechanics in structure-based drug design
Author(s): Mucs, Daniel; Bryce, Richard A.
Source: EXPERT OPINION ON DRUG DISCOVERY, 8 (3): 263-276 MAR 2013
Document Type: Review
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
Title: Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
Author(s): Isegawa, Miho; Fiedler, Luke; Leverentz, Hannah R.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (1): 33-45 JAN 2013
Document Type: Article
Parametrization and Benchmark of DFTB3 for Organic Molecules
Title: Parametrization and Benchmark of DFTB3 for Organic Molecules
Author(s): Gaus, Michael; Goez, Albrecht; Elstner, Marcus
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (1): 338-354 JAN 2013
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An Ionic Liquid Dependent Mechanism for Base Catalyzed beta-Elimination Reactions from QM/MM Simulations
Title: An Ionic Liquid Dependent Mechanism for Base Catalyzed beta-Elimination Reactions from QM/MM Simulations
Author(s): Allen, Caley; Sambasivarao, Somisetti V.; Acevedo, Orlando
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135 (3): 1065-1072 JAN 23 2013
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Design, development and evaluation of novel dual PPAR delta/PPAR gamma agonists
Title: Design, development and evaluation of novel dual PPAR delta/PPAR gamma agonists
Author(s): Gathiaka, Symon; Nanayakkara, Gayani; Boncher, Tracey; et al.
Source: BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 23 (3): 873-879 FEB 1 2013
Document Type: Article
Topologically Invariant Reaction Coordinates for Simulating Multistate Chemical Reactions
Title: Topologically Invariant Reaction Coordinates for Simulating Multistate Chemical Reactions
Author(s): Mones, Letif; Csanyi, Gabor
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 116 (51): 14876-14885 DEC 27 2012
Document Type: Article
Organic Stereochemistry. Part 41) Isomerisms about Single Bonds and in Cyclic Systems
Title: Organic Stereochemistry. Part 41) Isomerisms about Single Bonds and in Cyclic Systems
Author(s): Testa, Bernard; Vistoli, Giulio; Pedretti, Alessandro
Source: HELVETICA CHIMICA ACTA, 96 (4): 564-623 APR 2013
Document Type: Review
Influence of the molecular interaction in the value of molecular volume for the isotropic-nematic transition of p-azoxianisol using the model HERSW in conjuntion with IPCM model
Title: Influence of the molecular interaction in the value of molecular volume for the isotropic-nematic transition of p-azoxianisol using the model HERSW in conjuntion with IPCM model
Author(s): Garcia-Sanchez, E.; Gonzalez-Cabrera, A. E.; Mendoza-Huizar, L. H.; et al.
Source: AFINIDAD, 69 (560): 259-265 OCT-DEC 2012
Document Type: Article
Computer modeling of the influence of oxygen adsorption centers in zeolite on the chemisorption of hydrogen ions
Title: Computer modeling of the influence of oxygen adsorption centers in zeolite on the chemisorption of hydrogen ions
Author(s): Kopylets', V. I.
Source: MATERIALS SCIENCE, 48 (4): 500-503 JAN 2013
Document Type: Article
Photo-activated metallotherapeutics: copper(I) or silver(I) mixed ligand complexes with 2-mercaptopyrimidine and triphenylphosphine
Title: Photo-activated metallotherapeutics: copper(I) or silver(I) mixed ligand complexes with 2-mercaptopyrimidine and triphenylphosphine
Author(s): Velalopoulou, A.; Batsala, G. K.; Kourkoumelis, N.; et al.
Source: MEDICINAL CHEMISTRY RESEARCH, 22 (5): 2260-2265 MAY 2013
Document Type: Article
Sensitizing and Absorption Properties of Alizarin-TiO2 Nano-Clusters Under Varying pH Conditions
Title: Sensitizing and Absorption Properties of Alizarin-TiO2 Nano-Clusters Under Varying pH Conditions
Author(s): Nguyen, N. H.; Hu, A.; Wen, J. Z.
Source: NANOSCIENCE AND NANOTECHNOLOGY LETTERS, 5 (1): 27-35 JAN 2013
Document Type: Article
Helix-Forming Propensity of Aliphatic Urea Oligomers Incorporating Noncanonical Residue Substitution Patterns
Title: Helix-Forming Propensity of Aliphatic Urea Oligomers Incorporating Noncanonical Residue Substitution Patterns
Author(s): Pendem, Nagendar; Douat, Celine; Claudon, Paul; et al.
Source: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135 (12): 4884-4892 MAR 27 2013
Document Type: Article
Microsolvation and hydration enthalpies of CaC2O4(H2O) (n) (n=0-16) and C2O4 (2-)(H2O) (n) (n=0-14): an ab initio study
Title: Microsolvation and hydration enthalpies of CaC2O4(H2O) (n) (n=0-16) and C2O4 (2-)(H2O) (n) (n=0-14): an ab initio study
Author(s): Rosas-Garcia, Victor M.; del Carmen Saenz-Tavera, Isabel; Janeth Rodriguez-Herrera, Veronica; et al.
Source: JOURNAL OF MOLECULAR MODELING, 19 (4): 1459-1471 APR 2013
Document Type: Article
Interaction of nafion ionomers toward various solvents
Title: Interaction of nafion ionomers toward various solvents
Author(s): Kumar, K. S. Santhosh; Vijayalakshmi, K. P.; Sivanath, Sangeetha; et al.
Source: JOURNAL OF APPLIED POLYMER SCIENCE, 128 (6): 3710-3719 JUN 15 2013
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Structure and Stability of Human Telomeric G-Quadruplex with Preclinical 9-Amino Acridines
Title: Structure and Stability of Human Telomeric G-Quadruplex with Preclinical 9-Amino Acridines
Author(s): Ferreira, Ruben; Artali, Roberto; Benoit, Adam; et al.
Source: PLOS ONE, 8 (3): MAR 15 2013
Document Type: Article
Synthesis and characterization of triptycene based tripods and design of a metallasupramolecular cage
Title: Synthesis and characterization of triptycene based tripods and design of a metallasupramolecular cage
Author(s): Chakraborty, Sourav; Mondal, Snehasish; Li, Quanjie; et al.
Source: TETRAHEDRON LETTERS, 54 (13): 1681-1685 MAR 27 2013
Document Type: Article
Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking
Title: Modeling of 2-Pyridin-3-yl-Benzo[d][1,3]Oxazin-4-one Derivatives by Several Conformational Searching Tools and Molecular Docking
Author(s): Goodarzi, Mohammad; Bora, Alina; Borota, Ana; et al.
Source: CURRENT PHARMACEUTICAL DESIGN, 19 (12): 2194-2203 APR 2013
Document Type: Article
Microwave-Assisted Functionalization of Phosphinic Acids: Amidations versus Esterifications
Title: Microwave-Assisted Functionalization of Phosphinic Acids: Amidations versus Esterifications
Author(s): Keglevich, Gyoergy; Kiss, Nora Zsuzsa; Koertvelyesi, Tamas
Source: HETEROATOM CHEMISTRY, 24 (2): 91-99 2013
Document Type: Article
Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Title: Benchmark Study for the Cysteine-Histidine Proton Transfer Reaction in a Protein Environment: Gas Phase, COSMO, QM/MM Approaches
Author(s): Paasche, Alexander; Schirmeister, Tanja; Engels, Bernd
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (3): 1765-1777 MAR 2013
Document Type: Article
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
Title: Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
Author(s): Risthaus, Tobias; Grimme, Stefan
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (3): 1580-1591 MAR 2013
Document Type: Article
Bistability of Fc-PTM-Based Dyads: The Role of the Donor Strength
Title: Bistability of Fc-PTM-Based Dyads: The Role of the Donor Strength
Author(s): Guasch, Judith; Grisanti, Luca; Jung, Stefan; et al.
Source: CHEMISTRY OF MATERIALS, 25 (5): 808-814 MAR 12 2013
Document Type: Article
Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study
Title: Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study
Author(s): Dral, Pavlo O.; Kivala, Milan; Cark, Timothy
Source: JOURNAL OF ORGANIC CHEMISTRY, 78 (5): 1894-1902 MAR 1 2013
Document Type: Article
Computational Chemistry; A Useful Tool for the Chemical Synthesis of Complex Molecules, Heterocycles and Catalysts
Title: Computational Chemistry; A Useful Tool for the Chemical Synthesis of Complex Molecules, Heterocycles and Catalysts
Author(s): Arrieta, Ana; de la Torre, Maria C.; de Cozar, Abel; et al.
Source: SYNLETT, (5): 535-549 MAR 2013
Document Type: Article
Comparison of the reactivity of 2-amino-3-chloro- and 2,3-dichloroquinoxalines towards Ph2PH and Ph2PLi and of the properties of diphenylphosphanyl-quinoxaline P,N and P,P ligands
Title: Comparison of the reactivity of 2-amino-3-chloro- and 2,3-dichloroquinoxalines towards Ph2PH and Ph2PLi and of the properties of diphenylphosphanyl-quinoxaline P,N and P,P ligands
Author(s): Adam, Mohamed Shaker S.; Mohamad, Ahmad Desoky; Jones, Peter G.; et al.
Source: POLYHEDRON, 50 (1): 101-111 FEB 13 2013
Document Type: Article
Structure and biological properties of sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3 ',5 '-di-tert-butyl)-4-hydroxyphenyl)-propionates
Title: Structure and biological properties of sodium and potassium 1-(carboxy)-1-(N-methylamide)-2-(3 ',5 '-di-tert-butyl)-4-hydroxyphenyl)-propionates
Author(s): Volod'kin, A. A.; Erokhin, V. N.; Burlakova, E. B.; et al.
Source: RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 7 (1): 44-49 FEB 2013
Document Type: Article
Modelling polymers with side chains: MEH-PPV and P3HT
Title: Modelling polymers with side chains: MEH-PPV and P3HT
Author(s): Batagin-Neto, A.; Oliveira, E. F.; Graeff, C. F. O.; et al.
Source: MOLECULAR SIMULATION, 39 (4): 309-321 APR 1 2013
Document Type: Article
Effect of D-Amino Acid Substitutions on Ni(II)-Assisted Peptide Bond Hydrolysis
Title: Effect of D-Amino Acid Substitutions on Ni(II)-Assisted Peptide Bond Hydrolysis
Author(s): Ariani, Hanieh H.; Polkowska-Nowakowska, Agnieszka; Bal, Wojciech
Source: INORGANIC CHEMISTRY, 52 (5): 2422-2431 MAR 4 2013
Document Type: Article
Changing the shape of chromophores from "H-type" to "star-type": increasing the macroscopic NLO effects by a large degree
Title: Changing the shape of chromophores from "H-type" to "star-type": increasing the macroscopic NLO effects by a large degree
Author(s): Wu, Wenbo; Wang, Can; Zhong, Cheng; et al.
Source: POLYMER CHEMISTRY, 4 (2): 378-386 2013
Document Type: Article
Photodissociation of the monoanions of gas-phase chlorophylls a and b in an electrostatic storage ring
Title: Photodissociation of the monoanions of gas-phase chlorophylls a and b in an electrostatic storage ring
Author(s): Saito, M.; Tanabe, T.; Noda, K.; et al.
Source: PHYSICAL REVIEW A, 87 (3): MAR 4 2013
Document Type: Article
Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
Title: Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
Author(s): Wilcken, Rainer; Zimmermann, Markus O.; Lange, Andreas; et al.
Source: JOURNAL OF MEDICINAL CHEMISTRY, 56 (4): 1363-1388 FEB 28 2013
Document Type: Article
Chemometric QSAR modeling and in silico design of carbonic anhydrase inhibition of a coral secretory isoform by sulfonamide
Title: Chemometric QSAR modeling and in silico design of carbonic anhydrase inhibition of a coral secretory isoform by sulfonamide
Author(s): Singh, Shalini; Supuran, Claudiu T.
Source: BIOORGANIC & MEDICINAL CHEMISTRY, 21 (6): 1495-1502 MAR 15 2013
Document Type: Article
Analysis of the Contributions of Ring Current and Electric Field Effects to the Chemical Shifts of RNA Bases
Title: Analysis of the Contributions of Ring Current and Electric Field Effects to the Chemical Shifts of RNA Bases
Author(s): Sahakyan, Aleksandr B.; Vendruscolo, Michele
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 117 (7): 1989-1998 FEB 21 2013
Document Type: Article
Solvent and Structural Effects on the Activation Parameters of the Reaction of Carboxylic Acids with Diazodiphenylmethane
Title: Solvent and Structural Effects on the Activation Parameters of the Reaction of Carboxylic Acids with Diazodiphenylmethane
Author(s): Nikolic, J. B.; Uscumlic, G. S.
Source: INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 45 (4): 256-265 APR 2013
Document Type: Article
Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene
Title: Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene
Author(s): Guryel, Songul; Hajgato, Balazs; Dauphin, Yves; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (2): 659-665 2013
Document Type: Article
D-D-pi-A organic dyes containing 4,4 '-di(2-thienyl)triphenylamine moiety for efficient dye-sensitized solar cells
Title: D-D-pi-A organic dyes containing 4,4 '-di(2-thienyl)triphenylamine moiety for efficient dye-sensitized solar cells
Author(s): Zhang, Ming-Dao; Xie, Hai-Xian; Ju, Xue-Hai; et al.
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15 (2): 634-641 2013
Document Type: Article
Perturbing Peptide Cation-Radical Electronic States by Thioxoamide Groups: Formation, Dissociations, and Energetics of Thioxopeptide Cation-Radicals
Title: Perturbing Peptide Cation-Radical Electronic States by Thioxoamide Groups: Formation, Dissociations, and Energetics of Thioxopeptide Cation-Radicals
Author(s): Zimnicka, Magdalena; Chung, Thomas W.; Moss, Christopher L.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY A, 117 (6): 1265-1275 FEB 14 2013
Document Type: Article
Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Title: Assessing the Accuracy of Density Functional and Semiempirical Wave Function Methods for Water Nanoparticles: Comparing Binding and Relative Energies of (H2O)(16) and (H2O)(17) to CCSD(T) Results
Author(s): Leverentz, Hannah R.; Qi, Helena W.; Truhlar, Donald G.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (2): 995-1006 FEB 2013
Document Type: Article
Oxidation reactivity of zinc-cysteine clusters in metallothionein
Title: Oxidation reactivity of zinc-cysteine clusters in metallothionein
Author(s): Kassim, Rima; Ramseyer, Christophe; Enescu, Mironel
Source: JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 18 (3): 333-342 MAR 2013
Document Type: Article
Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes
Title: Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes
Author(s): Ermondi, Giuseppe; Caron, Giulia; Ravera, Mauro; et al.
Source: DALTON TRANSACTIONS, 42 (10): 3482-3489 2013
Document Type: Article
The role of the N-terminal loop in the function of the colicin E7 nuclease domain
Title: The role of the N-terminal loop in the function of the colicin E7 nuclease domain
Author(s): Czene, Aniko; Nemeth, Eszter; Zoka, Istvan G.; et al.
Source: JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 18 (3): 309-321 MAR 2013
Document Type: Article
Cu(Nor)(2)center dot 5H(2)O, a complex of Cu(II) with Norfloxacin: theoretic approach and biological studies. Cytotoxicity and genotoxicity in cell cultures
Title: Cu(Nor)(2)center dot 5H(2)O, a complex of Cu(II) with Norfloxacin: theoretic approach and biological studies. Cytotoxicity and genotoxicity in cell cultures
Author(s): Di Virgilio, A. L.; Leon, I. E.; Franca, C. A.; et al.
Source: MOLECULAR AND CELLULAR BIOCHEMISTRY, 376 (1-2): 53-61 APR 2013
Document Type: Article
4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Title: 4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation
Author(s): Viana, Rommel B.; Santos, Evania D. A.; Valencia, Leidy J.; et al.
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 102 (): 386-392 FEB 2013
Document Type: Article
Synthesis, spectroscopic characterization, molecular modeling and antimicrobial activities of Mn(II), Co(II), Ni(II), Cu(II) complexes containing the tetradentate aza Schiff base ligand
Title: Synthesis, spectroscopic characterization, molecular modeling and antimicrobial activities of Mn(II), Co(II), Ni(II), Cu(II) complexes containing the tetradentate aza Schiff base ligand
Author(s): Chandra, Sulekh; Ruchi
Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 103 (): 338-348 FEB 15 2013
Document Type: Article
Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls
Title: Density functional study of copper-exchanged zeolites and related microporous materials: Adsorption of nitrosyls
Author(s): Uzunova, Ellie L.; Mikosch, Hans; St Nikolov, Georgi
Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113 (5): 723-728 MAR 5 2013
Document Type: Article
Probing the Nature of the Co(III) Ion in Corrins: Comparison of Reactions of Aquacyanocobyrinic Acid Heptamethyl Ester and Aquacyano-Stable Yellow Cobyrinic Acid Hexamethyl Ester with Neutral N-Donor Ligands
Title: Probing the Nature of the Co(III) Ion in Corrins: Comparison of Reactions of Aquacyanocobyrinic Acid Heptamethyl Ester and Aquacyano-Stable Yellow Cobyrinic Acid Hexamethyl Ester with Neutral N-Donor Ligands
Author(s): Chemaly, Susan M.; Kendall, Louise; Nowakowska, Monika; et al.
Source: INORGANIC CHEMISTRY, 52 (2): 1077-1083 JAN 21 2013
Document Type: Article
Sperm Motility Is Lost In Vitro as a Consequence of Mitochondrial Free Radical Production and the Generation of Electrophilic Aldehydes but Can Be Significantly Rescued by the Presence of Nucleophilic Thiols
Title: Sperm Motility Is Lost In Vitro as a Consequence of Mitochondrial Free Radical Production and the Generation of Electrophilic Aldehydes but Can Be Significantly Rescued by the Presence of Nucleophilic Thiols
Author(s): Aitken, R. John; Gibb, Zamira; Mitchell, Lisa A.; et al.
Source: BIOLOGY OF REPRODUCTION, 87 (5): NOV 2012
Document Type: Article
Highly selective and sensitive colourimetric detection of Hg2+ ions by unsymmetrical squaraine dyes
Title: Highly selective and sensitive colourimetric detection of Hg2+ ions by unsymmetrical squaraine dyes
Author(s): Shafeekh, K. M.; Rahim, M. K. A.; Basheer, M. C.; et al.
Source: DYES AND PIGMENTS, 96 (3): 714-721 MAR 2013
Document Type: Article
Selective antitumour activity and ER alpha molecular docking studies of newly synthesized D-homo fused steroidal tetrazoles
Title: Selective antitumour activity and ER alpha molecular docking studies of newly synthesized D-homo fused steroidal tetrazoles
Author(s): Penov-Gasi, Katarina M.; Okljesa, Aleksandar M.; Petri, Edward T.; et al.
Source: MEDCHEMCOMM, 4 (2): 317-323 FEB 2013
Document Type: Article
Direct esterification of phosphinic acids under microwave conditions: extension to the synthesis of thiophosphinates and new mechanistic insights
Title: Direct esterification of phosphinic acids under microwave conditions: extension to the synthesis of thiophosphinates and new mechanistic insights
Author(s): Keglevich, Gyoergy; Kiss, Nora Zsuzsa; Drahos, Laszlo; et al.
Source: TETRAHEDRON LETTERS, 54 (6): 466-469 FEB 6 2013
Document Type: Article
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
Title: Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry
Author(s): Isegawa, Miho; Fiedler, Luke; Leverentz, Hannah R.; et al.
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (1): 33-45 JAN 2013
Document Type: Article
Parametrization and Benchmark of DFTB3 for Organic Molecules
Title: Parametrization and Benchmark of DFTB3 for Organic Molecules
Author(s): Gaus, Michael; Goez, Albrecht; Elstner, Marcus
Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (1): 338-354 JAN 2013
Document Type: Article
Hemilabile and luminescent palladium(II) azo-2-phenylindole complexes
Title: Hemilabile and luminescent palladium(II) azo-2-phenylindole complexes
Author(s): Gonzalez, Asensio; Granell, Jaume; Lopez, Concepcion; et al.
Source: JOURNAL OF ORGANOMETALLIC CHEMISTRY, 726 (): 21-31 FEB 15 2013
Document Type: Article
Global and local reactivity indexes applied to understand the chemistry of graphene oxide and doped graphene
Title: Global and local reactivity indexes applied to understand the chemistry of graphene oxide and doped graphene
Author(s): Cortes Arriagada, Diego
Source: JOURNAL OF MOLECULAR MODELING, 19 (2): 919-930 FEB 2013
Document Type: Article
Mechanism of the Glycosylation Step Catalyzed by Human alpha-Galactosidase: A QM/MM Metadynamics Study
Title: Mechanism of the Glycosylation Step Catalyzed by Human alpha-Galactosidase: A QM/MM Metadynamics Study
Author(s): Pan, Xiao-Liang; Liu, Wei; Liu, Jing-Yao
Source: JOURNAL OF PHYSICAL CHEMISTRY B, 117 (2): 484-489 JAN 17 2013
Document Type: Article
Computational chemical analysis of unconjugated bilirubin anions and insights into pKa values clarification
Title: Computational chemical analysis of unconjugated bilirubin anions and insights into pKa values clarification
Author(s): Vega-Hissi, Esteban G.; Estrada, Mario R.; Lavecchia, Martin J.; et al.
Source: JOURNAL OF CHEMICAL PHYSICS, 138 (3): JAN 21 2013
Document Type: Article
Assessment of the free binding energy of 1,25-dihydroxyvitamin D-3 and its analogs with the human VDR receptor model
Title: Assessment of the free binding energy of 1,25-dihydroxyvitamin D-3 and its analogs with the human VDR receptor model
Author(s): Kamel, Karol; Kolinski, Andrzej
Source: ACTA BIOCHIMICA POLONICA, 59 (4): 653-660 2012
Document Type: Article