Scalable molecular dynamics on CPU and GPU architectures with NAMD-Reference-Cited by-同舟云学术

Scalable molecular dynamics on CPU and GPU architectures with NAMD

Published:2020-07-28 Issue:4 Volume:153 Page:044130
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Phillips James C.¹²^ORCID,Hardy David J.¹^ORCID,Maia Julio D. C.¹^ORCID,Stone John E.¹^ORCID,Ribeiro João V.¹^ORCID,Bernardi Rafael C.¹^ORCID,Buch Ronak¹³^ORCID,Fiorin Giacomo⁴^ORCID,Hénin Jérôme⁵^ORCID,Jiang Wei¹⁶^ORCID,McGreevy Ryan¹,Melo Marcelo C. R.¹⁷^ORCID,Radak Brian K.¹^ORCID,Skeel Robert D.⁸^ORCID,Singharoy Abhishek⁹^ORCID,Wang Yi¹⁰^ORCID,Roux Benoît¹¹^ORCID,Aksimentiev Aleksei¹¹²^ORCID,Luthey-Schulten Zaida¹⁷^ORCID,Kalé Laxmikant V.¹³^ORCID,Schulten Klaus¹¹²^ORCID,Chipot Christophe¹¹²¹³^ORCID,Tajkhorshid Emad¹¹⁴^ORCID

Affiliation:

1. NIH Center for Macromolecular Modeling and Bioinformatics, Theoretical and Computational Biophysics Group, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

2. National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

3. Department of Computer Science, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

4. National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, Maryland 20814, USA

5. Laboratoire de Biochimie Théorique UPR 9080, CNRS and Université de Paris, Paris, France

6. Leadership Computing Facility, Argonne National Laboratory, Argonne, Illinois 60439, USA

7. Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

8. School of Mathematical and Statistical Sciences, Arizona State University, Tempe, Arizona 85281, USA

9. School of Molecular Sciences, Arizona State University, Tempe, Arizona 85281, USA

10. Department of Physics, The Chinese University of Hong Kong, Shatin, Hong Kong, China

11. Department of Biochemistry, University of Chicago, Chicago, Illinois 60637, USA

12. Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

13. LIA CNRS/UIUC, UMR No. 7019, Université de Lorraine, Vandæuvre-lès-Nancy, France.

14. Department of Biochemistry, Center for Biophyics and Quantitative Biology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA

Funder

National Science Foundation

National Institute of General Medical Sciences

Agence Nationale de la Recherche grant ProteaseInAction

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/5.0014475

Reference241 articles.

1. Anton, a special-purpose machine for molecular dynamics simulation