Averaged Condensed Phase Model for Simulating Molecules in Complex Environments
Author:
Affiliation:
1. Department of Chemistry, University of California, Riverside, California 92521, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00890
Reference74 articles.
1. Theoretical examination of the SN2 reaction involving chloride ion and methyl chloride in the gas phase and aqueous solution
2. Combined ab initio and Free Energy Calculations To Study Reactions in Enzymes and Solution: Amide Hydrolysis in Trypsin and Aqueous Solution
3. Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combinedab initioQM/MM potential energy surface
4. Approximate electrostatic interaction operator for QM/MM calculations
5. Accurate QM/MM Free Energy Calculations of Enzyme Reactions: Methylation by Catechol O-Methyltransferase
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