Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer

Acceleration of generalized replica exchange with solute tempering simulations of large biological systems on massively parallel supercomputer

© 2023 Wiley Periodicals LLC.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 44(2023), 20 vom: 30. Juli, Seite 1740-1749
1. Verfasser: Jung, Jaewoon (VerfasserIn)
Weitere Verfasser: Kobayashi, Chigusa, Sugita, Yuji
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2023
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't MBAR biomolecular simulations enhanced conformational sampling free energy calculation high performance computing molecular dynamics parallel computing replica-exchange MD Proteins
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