Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables-Reference-Cited by-同舟云学术

Runtime Steering of Molecular Dynamics Simulations Through In Situ Analysis and Annotation of Collective Variables

Published:2023-06-26 Issue: Volume: Page:
ISSN:
Container-title:Proceedings of the Platform for Advanced Scientific Computing Conference
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Author:

Caino-Lores Silvina¹^ORCID,Cuendet Michel²³^ORCID,Marquez Jack¹^ORCID,Kots Ekaterina⁴^ORCID,Estrada Trilce⁵^ORCID,Deelman Ewa⁶^ORCID,Weinstein Harel⁴^ORCID,Taufer Michela¹^ORCID

Affiliation:

1. University of Tennessee, Knoxville, United States of America

2. Swiss Institute of Bioinformatics, Lausanne, Switzerland

3. Cornell University, Lausanne, Switzerland

4. Cornell University, New York, United States of America

5. University of New Mexico, Albuquerque, United States of America

6. University of Southern California, Marina del Rey, United States of America

Funder

National Science Foundation

Oak Ridge Leadership Computing Facility

Publisher

ACM

Link

https://dl.acm.org/doi/pdf/10.1145/3592979.3593420

Reference52 articles.

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3. Essential dynamics of proteins

4. Adaptive Ensemble Biomolecular Applications at Scale

5. Janine C Bennett et al. 2012. Combining in-situ and in-transit processing to enable extreme-scale scientific analysis . In Proc. of the International Conference on High Performance Computing, Networking, Storage and Analysis (SC). Janine C Bennett et al. 2012. Combining in-situ and in-transit processing to enable extreme-scale scientific analysis. In Proc. of the International Conference on High Performance Computing, Networking, Storage and Analysis (SC).

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