Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks
Author:
Affiliation:
1. Department of Chemistry, Duke University, Durham, North Carolina 27708, United States
2. School of Chemistry and Chemical Engineering, Sun Yat-sen University, Guangzhou 510275, P.R. China
Funder
National Institute of General Medical Sciences
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00663
Reference81 articles.
1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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4. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States
5. Recent developments in QM/MM methods towards open-boundary multi-scale simulations
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