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Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields

Hybrid all-atom/coarse-grained (AA/CG) simulations of proteins offer a computationally efficient compromise where atomistic details are only applied to biologically relevant regions while benefitting from the speedup of treating the remaining parts of a given system at the CG level. The recently dev...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Veröffentlicht in:J Chem Theory Comput
Hauptverfasser: Kar, Parimal, Feig, Michael
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2017
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5685893/
https://ncbi.nlm.nih.gov/pubmed/28992696
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00840
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