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231226s1999 xx |||||o 00| ||eng c |
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|a 10.1002/(SICI)1096-987X(199906)20:8<819::AID-JCC8>3.0.CO;2-Y
|2 doi
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|a eng
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|a Wedemeyer, William J
|e verfasserin
|4 aut
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|a Exact analytical loop closure in proteins using polynomial equations
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|c 1999
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 27.05.2022
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 1999 John Wiley & Sons, Inc.
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|a 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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|a Journal Article
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|a loop closure
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|a resultants
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|a rigid geometry
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| 650 |
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|a ring closure
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| 650 |
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|a spherical geometry
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| 700 |
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|a Scheraga, Harold A
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 20(1999), 8 vom: 17. Juni, Seite 819-844
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|x 1096-987X
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|g year:1999
|g number:8
|g day:17
|g month:06
|g pages:819-844
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|u http://dx.doi.org/10.1002/(SICI)1096-987X(199906)20:8<819::AID-JCC8>3.0.CO;2-Y
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