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Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

✍ Scribed by Wang, Bo; Truhlar, Donald G.

Book ID: 126860399
Publisher: American Chemical Society
Year: 2010
Tongue: English
Weight: 345 KB
Volume: 6
Category: Article
ISSN: 1549-9618
DOI: 10.1021/ct900366m

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## Abstract QM/MM methods have been developed as a computationally feasible solution to QM simulation of chemical processes, such as enzyme‐catalyzed reactions, within a more approximate MM representation of the condensed‐phase environment. However, there has been no independent method for checking