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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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Bibliographische Detailangaben
Veröffentlicht in:J Chem Theory Comput
Hauptverfasser: Maier, James A., Martinez, Carmenza, Kasavajhala, Koushik, Wickstrom, Lauren, Hauser, Kevin E., Simmerling, Carlos
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2015
Schlagworte:
Online Zugang: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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