Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

Classical molecular dynamics (MD) simulations based on atomistic models are increasingly used to study a wide range of biological systems. A prerequisite for meaningful results from such simulations is an accurate molecular mechanical force field. Most biomolecular simulations are currently based on...

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Veröffentlicht in:	Journal of chemical theory and computation 2013-08, Vol.9 (8), p.3543-3556
Hauptverfasser:	Huang, Lei, Roux, Benoît
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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