OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations

We present OpenAWSEM and Open3SPN2, new cross-compatible implementations of coarse-grained models for protein (AWSEM) and DNA (3SPN2) molecular dynamics simulations within the OpenMM framework. These new implementations retain the chemical accuracy and intrinsic efficiency of the original models whi...

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Detalhes bibliográficos
Publicado no:PLoS Comput Biol
Main Authors: Lu, Wei, Bueno, Carlos, Schafer, Nicholas P., Moller, Joshua, Jin, Shikai, Chen, Xun, Chen, Mingchen, Gu, Xinyu, Davtyan, Aram, de Pablo, Juan J., Wolynes, Peter G.
Formato: Artigo
Idioma:Inglês
Publicado em: Public Library of Science 2021
Assuntos:
Research Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7906472/
https://ncbi.nlm.nih.gov/pubmed/33577557
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pcbi.1008308
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