Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces-Reference-Cited by-同舟云学术

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Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces

Published:2023-01-20 Issue:3 Volume:19 Page:942-952
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Köhler Jonas¹,Chen Yaoyi¹^ORCID,Krämer Andreas¹^ORCID,Clementi Cecilia²³⁴⁵^ORCID,Noé Frank¹²⁵⁶

Affiliation:

1. Department of Mathematics and Computer Science, Freie Universität Berlin, Arnimallee 12, 14195Berlin, Germany

2. Department of Physics, Freie Universität Berlin, Arnimallee 12, 14195Berlin, Germany

3. Center for Theoretical Biological Physics, Rice University, Houston, Texas77005, United States

4. Department of Physics, Rice University, Houston, Texas77005, United States

5. Department of Chemistry, Rice University, Houston, Texas77005, United States

6. Microsoft Research AI4Science, Karl-Liebknecht Strasse 32, 10178Berlin, Germany

Funder

Bundesministerium für Bildung und Forschung

Deutsche Forschungsgemeinschaft

Einstein Stiftung Berlin

H2020 European Research Council

National Science Foundation

Berlin Mathematics Research Center MATH+

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00016

Reference77 articles.

1. Anton 2: Raising the Bar for Performance and Programmability in a Special-Purpose Molecular Dynamics Supercomputer

2. Shaw, D. E.; Adams, P. J.; Azaria, A.; Bank, J. A.; Batson, B.; Bell, A.; Bergdorf, M.; Bhatt, J.; Adam Butts, J.; Correi, T.; Dirks, R. M.; Dror, R. O.; Eastwoo, M. P.; Edwards, B.; Even, A.; Feldmann, P.; Fenn, M.; Fenton, C. H.; Forte, A.; Gagliardo, J.; Gill, G.; Gorlatova, M.; Greskamp, B.; Grossman, J. P.; Gullingsrud, J.; Harper, A.; Hasenplaugh, W.; Heily, M.; Heshmat, B. C.; Hunt, J.; Ierardi, D. J.; Iserovich, L.; Jackson, B. L.; Johnson, N. P.; Kirk, M. M.; Klepeis, J. L.; Kuskin, J. S.; Mackenzie, K. M.; Mader, R. J.; McGowen, R.; McLaughlin, A.; Moraes, M. A.; Nasr, M. H.; Nociolo, L. J.; O’Donnell, L.; Parker, A.; Peticolas, J. L.; Pocina, G.; Predescu, C.; Quan, T.; Salmon, J. K.; Schwink, C.; Shim, K. S.; Siddique, N.; Spengler, J.; Szalay, T.; Tabladillo, R.; Tartler, R.; Taube, A. G.; Theobald, M.; Towles, B.; Vick, W.; Wang, S. C.; Wazlowski, M.; Weingarten, M. J.; Williams, J. M.; Yuh, K. A.Anton 3: Twenty Microseconds of Molecular Dynamics Simulation before Lunch. SC21: International Conference for High Performance Computing, Networking, Storage and Analysis, Nov. 14–19, 2021, St. Louis, MO, USA; IEEE, 2021.

3. Markov models of molecular kinetics: Generation and validation

4. Markov State Models: From an Art to a Science

5. How Fast-Folding Proteins Fold

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