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WIREs Comput Mol Sci
Impact Factor: 14.016

Combined QM/MM Methods

Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?

Advanced Review
Adam W. Duster, Chun‐Hung Wang, Christina M. Garza, Danielle E. Miller, Hai Lin
Published Online: Apr 17 2017
DOI:10.1002/wcms.1310

Abstract Full article on Wiley Online Library:   HTML | PDF
Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Overview
Sérgio Filipe Sousa, António J. M. Ribeiro, Rui P. P. Neves, Natércia F. Brás, Nuno M. F. S. A. Cerqueira, Pedro A. Fernandes, Maria João Ramos
Published Online: Sep 01 2016
DOI:10.1002/wcms.1281

Abstract Full article on Wiley Online Library:   HTML | PDF
Adaptive quantum mechanics/molecular mechanics methods

Advanced Review
Min Zheng, Mark P. Waller
Published Online: Apr 28 2016
DOI:10.1002/wcms.1255

Abstract Full article on Wiley Online Library:   HTML | PDF
Graphane

Overview
H. Sahin, O. Leenaerts, S. K. Singh, F. M. Peeters
Published Online: Mar 12 2015
DOI:10.1002/wcms.1216

Abstract Full article on Wiley Online Library:   HTML | PDF
Quantum and molecular mechanical Monte Carlo techniques for modeling condensed‐phase reactions

Advanced Review
Orlando Acevedo, Wiliiam L. Jorgensen
Published Online: Feb 12 2014
DOI:10.1002/wcms.1180

Abstract Full article on Wiley Online Library:   HTML | PDF
Predicting enzymatic reactivity: from theory to design

Advanced Review
Katarzyna Świderek, Iñaki Tuñón, Vicent Moliner
Published Online: Oct 08 2013
DOI:10.1002/wcms.1173

Abstract Full article on Wiley Online Library:   HTML | PDF
The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Advanced Review
Lung Wa Chung, Hajime Hirao, Xin Li, Keiji Morokuma
Published Online: Jul 13 2011
DOI:10.1002/wcms.85

Abstract Full article on Wiley Online Library:   HTML | PDF
The empirical valence bond model: theory and applications

Overview
Shina C. L. Kamerlin, Arieh Warshel
Published Online: Jan 21 2011
DOI:10.1002/wcms.10

Abstract Full article on Wiley Online Library:   HTML | PDF

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