New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions
Author:
Affiliation:
1. Center for the Physics of Living Cells
2. Department of Physics and Beckman Institute for Advanced Science and Technology
3. University of Illinois at Urbana-Champaign
4. Urbana
5. USA
Abstract
Recent advances in parallel computing have pushed all-atom molecular dynamics simulations into an untested territory. This article reviews the applications of the NBFIX approach for testing and improving molecular dynamics force fields and discuses the implications of the NBFIX corrections for simulations of various biomolecular systems.
Funder
National Science Foundation
National Institutes of Health
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08185E
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