Combining Evolutionary Conservation and Quantum Topological Analyses To Determine Quantum Mechanics Subsystems for Biomolecular Quantum Mechanics/Molecular Mechanics Simulations
Author:
Affiliation:
1. Department of Chemistry, University of North Texas, Denton, Texas 76201, United States
Funder
Division of Chemistry
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.1c00313
Reference105 articles.
1. Multiscale methods in drug design bridge chemical and biological complexity in the search for cures
2. QM/MM Methods for Biomolecular Systems
3. Introduction to QM/MM Simulations
4. Fluctuations of Electric Fields in the Active Site of the Enzyme Ketosteroid Isomerase
5. Mutually polarizable QM/MM model with in situ optimized localized basis functions
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