Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 13(20), p. 8432-8449, 2018
DOI: 10.1039/c7cp08185e
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New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions
Journal article published in 2018 by
Jejoong Yoo 
,
Aleksei Aksimentiev
,
Aleksei Aksimentiev
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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.