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

September 10 - 13, 2007


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

Simulating Enzyme Reactions: Challenges and Perspectives
Martin J. Field
Journal of Computational Chemistry, 15 Jan 2002. Vol. 23, Issue 1, pg. 48-58

QM/MM Methods for Biological Systems
Hans Senn and Walter Thiel
Topics in Current Chemistry, 2007. Vol. 268, pg. 173-290

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