QM/MM: what have we learned,where are we,and where do we go from here? |
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| Authors: | Hai Lin Donald G Truhlar |
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| Institution: | (1) Chemistry Department and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, MN 55455-0431, USA;(2) Chemistry Department, University of Colorado at Denver, PO Box 173364, Denver, CO 80217, USA |
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| Abstract: | This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/molecular mechanical
(QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link-atom
methods and various ways to treat the charge near the boundary. Mechanical and electric embedding are contrasted. We consider
methods applicable to gas-phase organic chemistry, liquid-phase organic and organometallic chemistry, biochemistry, and solid-state
chemistry. Then we review some recent tests of QM/MM methods and summarize what we learn about QM/MM from these studies. We
also discuss some available software. Finally, we present a few comments about future directions of research in this exciting
area, where we focus on more intimate blends of QM with MM.
Contribution to the Proceedings of the 10th Electronic Computational Chemistry Conference |
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| Keywords: | Boundary treatment Combined QM/MM Electrostatic interactions Embedding scheme Link atom Multi-configuration molecular mechanics Potential energy surfaces |
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