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Title: Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations

Authors:
ORCiD logo [1];  [2];  [3];  [4]; ORCiD logo [1];  [3];  [1]; ORCiD logo [3];  [3];  [3];  [3];  [4]; ORCiD logo [1];  [2]
  1. Computational Biophysics Research TeamRIKEN Center for Computational Science Kobe 650‐0047 Japan
  2. Los Alamos National Laboratory Los Alamos New Mexico, New Mexico Consortium Los Alamos New Mexico
  3. Los Alamos National Laboratory Los Alamos New Mexico
  4. New York University New York New York
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1507471
Grant/Contract Number:  
CNLS
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Name: Journal of Computational Chemistry Journal Volume: 40 Journal Issue: 21; Journal ID: ISSN 0192-8651
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Jung, Jaewoon, Nishima, Wataru, Daniels, Marcus, Bascom, Gavin, Kobayashi, Chigusa, Adedoyin, Adetokunbo, Wall, Michael, Lappala, Anna, Phillips, Dominic, Fischer, William, Tung, Chang‐Shung, Schlick, Tamar, Sugita, Yuji, and Sanbonmatsu, Karissa Y. Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations. United States: N. p., 2019. Web. doi:10.1002/jcc.25840.
Jung, Jaewoon, Nishima, Wataru, Daniels, Marcus, Bascom, Gavin, Kobayashi, Chigusa, Adedoyin, Adetokunbo, Wall, Michael, Lappala, Anna, Phillips, Dominic, Fischer, William, Tung, Chang‐Shung, Schlick, Tamar, Sugita, Yuji, & Sanbonmatsu, Karissa Y. Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations. United States. doi:10.1002/jcc.25840.
Jung, Jaewoon, Nishima, Wataru, Daniels, Marcus, Bascom, Gavin, Kobayashi, Chigusa, Adedoyin, Adetokunbo, Wall, Michael, Lappala, Anna, Phillips, Dominic, Fischer, William, Tung, Chang‐Shung, Schlick, Tamar, Sugita, Yuji, and Sanbonmatsu, Karissa Y. Wed . "Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations". United States. doi:10.1002/jcc.25840.
@article{osti_1507471,
title = {Scaling molecular dynamics beyond 100,000 processor cores for large‐scale biophysical simulations},
author = {Jung, Jaewoon and Nishima, Wataru and Daniels, Marcus and Bascom, Gavin and Kobayashi, Chigusa and Adedoyin, Adetokunbo and Wall, Michael and Lappala, Anna and Phillips, Dominic and Fischer, William and Tung, Chang‐Shung and Schlick, Tamar and Sugita, Yuji and Sanbonmatsu, Karissa Y.},
abstractNote = {},
doi = {10.1002/jcc.25840},
journal = {Journal of Computational Chemistry},
number = 21,
volume = 40,
place = {United States},
year = {2019},
month = {4}
}

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This content will become publicly available on April 16, 2020
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Works referenced in this record:

Electrostatics of nanosystems: Application to microtubules and the ribosome
journal, August 2001

  • Baker, N. A.; Sept, D.; Joseph, S.
  • Proceedings of the National Academy of Sciences, Vol. 98, Issue 18, p. 10037-10041
  • DOI: 10.1073/pnas.181342398

Scalable molecular dynamics with NAMD
journal, January 2005

  • Phillips, James C.; Braun, Rosemary; Wang, Wei
  • Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
  • DOI: 10.1002/jcc.20289