QM/MM - Quantum Mechanics/Molecular Mechanics

 

Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces

Authors: George L. Barnes, Kelsey Young, Li Yang, and William L. Hase
Publication year: 2011
Journal / Book title: JOURNAL OF CHEMICAL PHYSICS

Excerpts from the article:

rm1 diglycine collisions qm/mm

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rm1 diglycine collisions qm/mm

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rm1 diglycine collisions qm/mm

 

Are Current Semiempirical Methods Better Than Force Fields? A Study from the  Thermodynamics Perspective

Authors: Gustavo de M. Seabra, Ross C. Walker and Adrian E. Roitberg
Publication year: 2009
Journal / Book title: J. Phys. Chem. A

Excerpts from the article:

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Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface
 

Author(s): George L. Barnes, William L. Hase.
Publication year: 2009
Journal / Book title: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excerpts from the article:

qm-mm fragmentaion dynamics

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qm-mm fragmantation dynamics

 

Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

Authors: Victor M.Anisimov, Vladislav L. Bugaenko, Claudio N. Cavasotto
Publication year: 2009
Journal / Book title: CHEMPHYSCHEM

Excerpts from the article:

qm-mm aqueous mechanical dynamics

 

Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study

Authors: Mahmoud A. A. Ibrahim
Publication year: 2011
Journal / Book title: Journal of Chemical Information and Modeling

Excerpt from the article:

rm1 qm-mm halogen bonding

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rm1 qm-mm halogen bonding

 

Molecular Dynamics Simulations and QM/MM Studies of the Reactivation by 2-PAM of Tabun Inhibited Human Acethylcolinesterase

Authors: Arlan da Silva Gonçalves, Tanos C. C. França, José D. Figueroa-Villar, and Pedro G. Pascutti
Publication year: 2011
Journal / Book title: J. Braz. Chem. Soc.

Excerpts from the article:

rm1 qm-mm molecular dynamics acethylcolinesterase

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rm1 qm-mm molecular dynamics acethylcolinesterase

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rm1 qm-mm molecular dynamics acethylcolinesterase

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rm1 qm-mm molecular dynamics acethylcolinesterase

 

Conformational Changes of trans-1,2-Dichlorocyclohexane Adsorbed in Zeolites Studied by FT-Raman Spectroscopy and Molecular QM/MM Simulations

Authors: Andrei Buin, Jianrong Ma, Yining Huang, Styliani Consta, and Zhang Hui
Publication year: 2012
Journal / Book title: The Journal of Physical Chemistry C

Excerpt from the article:

rm1 zeolites qm/mm