New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions
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- Jejoong Yoo
- Center for the Physics of Living Cells
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- Aleksei Aksimentiev
- Center for the Physics of Living Cells
抄録
<p>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.</p>
収録刊行物
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- Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics 20 (13), 8432-8449, 2018
Royal Society of Chemistry (RSC)