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Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

[Image: see text] The development and validation of new peptide dihedral parameters are reported for the OPLS-AA force field. High accuracy quantum chemical methods were used to scan φ, ψ, χ(1), and χ(2) potential energy surfaces for blocked dipeptides. New Fourier coefficients for the dihedral angl...

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Detalles Bibliográficos
Autores principales:	Robertson, Michael J., Tirado-Rives, Julian, Jorgensen, William L.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4504185/ https://www.ncbi.nlm.nih.gov/pubmed/26190950 http://dx.doi.org/10.1021/acs.jctc.5b00356

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