Exact analytical loop closure in proteins using polynomial equations
Copyright © 1999 John Wiley & Sons, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 20(1999), 8 vom: 17. Juni, Seite 819-844 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
1999
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article loop closure resultants rigid geometry ring closure spherical geometry |
| Zusammenfassung: | Copyright © 1999 John Wiley & Sons, Inc. Loop closure in proteins has been studied actively for over 25 years. Using spherical geometry and polynomial equations, several loop-closure problems in proteins are solved exactly by reducing them to the determination of the real roots of a polynomial. Loops of seven, eight, and nine atoms are treated explicitly, including the tripeptide and disulfide-bonded loop-closure problems. The number of valid loop closures can be evaluated by the method of Sturm chains, which counts the number of real roots of a polynomial. Longer loops can be treated by three methods: by sampling enough dihedral angles to reduce the problem to a soluble loop-closure problem; by applying the loop-closure algorithm hierarchically; or by decimating the chain into independently moving rigid elements that can be reconnected using loop-closure algorithms. Applications of the methods to docking, homology modeling and NMR problems are discussed. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 819-844, 1999 |
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| Beschreibung: | Date Revised 27.05.2022 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/(SICI)1096-987X(199906)20:8<819::AID-JCC8>3.0.CO;2-Y |