A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations
Author:
Affiliation:
1. Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA
2. Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA
Funder
National Institute of General Medical Sciences (NIGMS)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4926652
Reference45 articles.
1. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
2. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
3. QM/MM Methods for Biomolecular Systems
4. Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology
5. Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods
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