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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21807
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|a eng
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|a Grebner, Christoph
|e verfasserin
|4 aut
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|a Efficiency of tabu-search-based conformational search algorithms
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|c 2011
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|a Text
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|a ƒaComputermedien
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|a Date Completed 19.05.2015
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|a Date Revised 03.11.2014
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a Efficient conformational search or sampling approaches play an integral role in molecular modeling, leading to a strong demand for even faster and more reliable conformer search algorithms. This article compares the efficiency of a molecular dynamics method, a simulated annealing method, and the basin hopping (BH) approach (which are widely used in this field) with a previously suggested tabu-search-based approach called gradient only tabu search (GOTS). The study emphasizes the success of the GOTS procedure and, more importantly, shows that an approach which combines BH and GOTS outperforms the single methods in efficiency and speed. We also show that ring structures built by a hydrogen bond are useful as starting points for conformational search investigations of peptides and organic ligands with biological activities, especially in structures that contain multiple rings
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|a Journal Article
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|a Monte Carlo with minimization
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|a Tabu search
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|a basin hopping
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|a conformational search
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| 650 |
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|a global optimization
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| 650 |
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|a simulated annealing
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|a Becker, Johannes
|e verfasserin
|4 aut
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1 |
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|a Stepanenko, Svetlana
|e verfasserin
|4 aut
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| 700 |
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|a Engels, Bernd
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 10 vom: 30. Juli, Seite 2245-53
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:10
|g day:30
|g month:07
|g pages:2245-53
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|u http://dx.doi.org/10.1002/jcc.21807
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