Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this fo...

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Detalhes bibliográficos
Publicado no:J Chem Theory Comput
Main Authors: Frembgen-Kesner, Tamara, Andrews, Casey T., Li, Shuxiang, Ngo, Nguyet Anh, Shubert, Scott A., Jain, Aakash, Olayiwola, Oluwatoni, Weishaar, Mitch R., Elcock, Adrian H.
Formato: Artigo
Idioma:Inglês
Publicado em: 2015
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4658516/
https://ncbi.nlm.nih.gov/pubmed/26574429
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00038
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