Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculations
The free energy landscapes of peptide conformations were calibrated by ab initio quantum chemical calculations, after the enhanced conformational diversity search using the multicanonical molecular dynamics simulations. Three different potentials of mean force for an isolated dipeptide were individu...
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 23(2002), 4 vom: 22. März, Seite 470-6 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2002
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Peptides Water 059QF0KO0R |