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Methods and Applications of Hybrid QM/MM Simulations to Biomolecular Systems

September 10 - 13, 2007

READING LIST

The Dynamo Library for Molecular Simulations Using Hybrid Quantum Mechanical and Molecular Mechanical Potentials
Martin J. Field, Marc Albe, CĂ©line Bret, Flavien Proust-De Martin, and Aline Thomas
Journal of Computational Chemistry, Sept 2000. Vol. 21, Issue 12, pg. 1088-1100
http://www3.interscience.wiley.com/cgi-bin/abstract/72511513/

Simulating Enzyme Reactions: Challenges and Perspectives
Martin J. Field
Journal of Computational Chemistry, 15 Jan 2002. Vol. 23, Issue 1, pg. 48-58
http://www3.interscience.wiley.com/cgi-bin/abstract/88011729/

QM/MM Methods for Biological Systems
Hans Senn and Walter Thiel
Topics in Current Chemistry, 2007. Vol. 268, pg. 173-290
http://www.springerlink.com/content/jj4229173859/

Mechanisms and Free Energies of Enzymatic Reactions
Jial Gao, Shuhua Ma, Dan T. Major, Kwangho Nam, Jingzhi Pu, and Donald G. Truhlar
Chemical Reviews, 2006. Vol. 106, pg. 3188-3209
http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/cr050293k