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COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids

[Image: see text] We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acids. Bonded potential...

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發表在:J Chem Theory Comput
Main Authors: Andrews, Casey T., Elcock, Adrian H.
格式: Artigo
語言:Inglês
出版: American Chemical Society 2014
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC4230375/
https://ncbi.nlm.nih.gov/pubmed/25400526
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5006328
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