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Open Access
Peer-reviewed
Research Article
OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations
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Wei Lu,
Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Project administration, Software, Validation, Visualization, Writing – original draft, Writing – review & editing
Affiliations Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America, Department of Physics, Rice University, Houston, Texas, United States of America
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Carlos Bueno,
Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Visualization, Writing – original draft, Writing – review & editing
Affiliations Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America, Department of Chemistry, Rice University, Houston, Texas, United States of America
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Nicholas P. Schafer,
Roles Conceptualization, Investigation, Project administration, Software, Writing – original draft, Writing – review & editing
Affiliations Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America, Department of Chemistry, Rice University, Houston, Texas, United States of America, Schafer Science, LLC, Houston, Texas United States of America
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Joshua Moller,
Roles Conceptualization, Software, Writing – review & editing
Affiliations Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois, United States of America, Argonne National Laboratory, Lemont, Illinois, United States of America
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Shikai Jin,
Roles Data curation, Investigation
Affiliations Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America, Department of Biosciences, Rice University, Houston, Texas, United States of America
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Xun Chen,
Roles Formal analysis, Software
Affiliations Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America, Department of Chemistry, Rice University, Houston, Texas, United States of America
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Mingchen Chen,
Roles Data curation, Software
Affiliation Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America
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Xinyu Gu,
Roles Data curation, Software
Affiliations Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America, Department of Chemistry, Rice University, Houston, Texas, United States of America
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Aram Davtyan,
Roles Methodology, Software
Affiliation Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America
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Juan J. de Pablo,
Roles Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Supervision, Writing – review & editing
Affiliations Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois, United States of America, Argonne National Laboratory, Lemont, Illinois, United States of America
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Peter G. Wolynes
Roles Conceptualization, Funding acquisition, Investigation, Methodology, Project administration, Supervision, Writing – review & editing
* E-mail: pwolynes@rice.edu
Affiliations Center for Theoretical Biological Physics, Rice University, Houston, Texas, United States of America, Department of Chemistry, Rice University, Houston, Texas, United States of America, Department of Physics, Rice University, Houston, Texas, United States of America, Department of Biosciences, Rice University, Houston, Texas, United States of America
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OpenAWSEM with Open3SPN2: A fast, flexible, and accessible framework for large-scale coarse-grained biomolecular simulations
- Wei Lu,
- Carlos Bueno,
- Nicholas P. Schafer,
- Joshua Moller,
- Shikai Jin,
- Xun Chen,
- Mingchen Chen,
- Xinyu Gu,
- Aram Davtyan,
- Juan J. de Pablo
![PLOS](/resource/img/logo-plos.png)
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- Published: February 12, 2021
- https://doi.org/10.1371/journal.pcbi.1008308