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AUTOMATED FORCE FIELD PARAMETERIZATION FOR NON-POLARIZABLE 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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Detalhes bibliográficos
Main Authors: Huang, Lei, Roux, Benoît
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3819940/
https://ncbi.nlm.nih.gov/pubmed/24223528
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct4003477
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