Implementation of molecular dynamics and its extensions with the coarse-grained UNRES force field on massively parallel systems; towards millisecond-scale simulations of protein structure, dynamics, and thermodynamics

We report the implementation of our united-residue UNRES force field for simulations of protein structure and dynamics with massively parallel architectures. In addition to coarse-grained parallelism already implemented in our previous work, in which each conformation was treated by a different task...

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Main Authors: Liwo, Adam, Ołdziej, Stanisław, Czaplewski, Cezary, Kleinerman, Dana S., Blood, Philip, Scheraga, Harold A.
Formato: Artigo
Idioma:Inglês
Publicado: 2010
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2839251/
https://ncbi.nlm.nih.gov/pubmed/20305729
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct9004068
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