Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition
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Title
Factors That Determine the Variation of Equilibrium and Kinetic Properties of QM/MM Enzyme Simulations: QM Region, Conformation, and Boundary Condition
Authors
Keywords
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Journal
Journal of Chemical Theory and Computation
Volume 18, Issue 4, Pages 2530-2542
Publisher
American Chemical Society (ACS)
Online
2022-03-01
DOI
10.1021/acs.jctc.1c00714
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