Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins
© 2019 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 40(2019), 15 vom: 05. Juni, Seite 1530-1537 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2019
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Enhanced Sampling of Proteins Extended OFLOOD Molecular Dynamics Protein Folding Trp-Cage Proteins |
| Zusammenfassung: | © 2019 Wiley Periodicals, Inc. Outlier flooding method (OFLOOD) is an efficient conformational sampling method developed by the authors. In the present study, to further enhance the conformational sampling efficiency, a set of parameters (temperatures and pressures) specified as inputs in the original OFLOOD were shuffled before restarting the short-time molecular dynamics (MD) simulations. Because of the diversity of these parameters, it was confirmed that the extended OFLOOD becomes superior to the original one in finding the folding pathways of Trp-cage. © 2019 Wiley Periodicals, Inc |
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| Beschreibung: | Date Completed 12.08.2020 Date Revised 12.08.2020 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25806 |