Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework-Reference-Cited by-同舟云学术

Asynchronous Reciprocal Coupling of Martini 2.2 Coarse-Grained and CHARMM36 All-Atom Simulations in an Automated Multiscale Framework

Published:2022-07-22 Issue:8 Volume:18 Page:5025-5045
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

López Cesar A.¹,Zhang Xiaohua²,Aydin Fikret²^ORCID,Shrestha Rebika³,Van Que N.³,Stanley Christopher B.⁴^ORCID,Carpenter Timothy S.²^ORCID,Nguyen Kien¹,Patel Lara A.¹⁵,Chen De³,Burns Violetta¹,Hengartner Nicolas W.¹,Reddy Tyler J. E.¹,Bhatia Harsh⁶^ORCID,Di Natale Francesco⁶,Tran Timothy H.³,Chan Albert H.³,Simanshu Dhirendra K.³,Nissley Dwight V.³^ORCID,Streitz Frederick H.²,Stephen Andrew G.³,Turbyville Thomas J.³,Lightstone Felice C.²,Gnanakaran Sandrasegaram¹^ORCID,Ingólfsson Helgi I.²,Neale Chris¹^ORCID

Affiliation:

1. Theoretical Biology and Biophysics, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

2. Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States

3. NCI RAS Initiative, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Frederick, Maryland 21701, United States

4. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, United States

5. Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

6. Computing Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, United States

Funder

National Cancer Institute

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00168

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