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Rapid parameterization of small molecules using the Force Field Toolkit

The inability to rapidly generate accurate and robust parameters for novel chemical matter continues to severely limit the application of molecular dynamics (MD) simulations to many biological systems of interest, especially in fields such as drug discovery. Although the release of generalized versi...

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Detalhes bibliográficos
Main Authors: Mayne, Christopher G., Saam, Jan, Schulten, Klaus, Tajkhorshid, Emad, Gumbart, James C.
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3874408/
https://ncbi.nlm.nih.gov/pubmed/24000174
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23422
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