Fast and accurate computation schemes for evaluating vibrational entropy of proteins
Copyright © 2011 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 15 vom: 30. Nov., Seite 3188-93 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Proteins |
| Zusammenfassung: | Copyright © 2011 Wiley Periodicals, Inc. Standard normal mode analysis (NMA) method is able to calculate vibrational entropy of proteins, but it is computationally intensive, especially for large proteins. To evaluate vibrational entropy efficiently and accurately, we, here, propose computation schemes based on coarse-grained NMA methods. This can be achieved by rescaling coarse-grained results with a specific factor that is derived on the basis of the linear correlation of protein vibrational entropy between standard NMA and coarse-grained NMA. Our coarse-grained NMA computation schemes can repeat correctly and efficiently the results of standard NMA for large proteins |
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| Beschreibung: | Date Completed 21.02.2012 Date Revised 28.09.2011 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21900 |