QM/MM - Quantum Mechanics/Molecular Mechanics

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

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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

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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

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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

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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.

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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

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