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ff14SB: Improving the accuracy of protein side chain and backbone parameters from ff99SB

Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structure balance and dynamics from earlier force fields like ff99, but weaknesses in side chain rotamer and backbone secondary str...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Maier, James A., Martinez, Carmenza, Kasavajhala, Koushik, Wickstrom, Lauren, Hauser, Kevin E., Simmerling, Carlos
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4821407/
https://ncbi.nlm.nih.gov/pubmed/26574453
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00255
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