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A kinematics-based differential evolution method for molecularconformational search

Nikolos Ioannis, Brintaki, Athina, S.K. Lai-Yuen

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URIhttp://purl.tuc.gr/dl/dias/D4A909D3-7574-48C7-8446-BB168F224718-
Identifierhttp://www.highbeam.com/doc/1P3-1848735261.html-
Languageen-
TitleA kinematics-based differential evolution method for molecular conformational searchen
CreatorNikolos Ioannisen
CreatorΝικολος Ιωαννηςel
Creator Brintaki, Athinaen
CreatorS.K. Lai-Yuenen
Publisher Institute of Industrial Engineersen
Content SummaryThis paper presents a novel kinematics-based differential evolution (kDE) technique to minimize the energy of molecular conformations using both robotics and evolutionary concepts. The kDE model consists of two modules: the pre-computation and the DE-loop. During pre-computation, a molecule is represented as a kinematics chain that deforms and adopts different conformations. At the DE-loop, a differential evolution algorithm is used for directing the search towards low-energy molecular conformations. Preliminary results demonstrate the effectiveness of our approach in rapidly identifying low-energy molecular conformations while attaining good convergence performance. The proposed technique can be used in nanoscale design and molecular docking applications.en
Type of ItemΠλήρης Δημοσίευση σε Συνέδριοel
Type of ItemConference Full Paperen
Licensehttp://creativecommons.org/licenses/by/4.0/en
Date of Item2015-11-04-
Date of Publication2009-
Bibliographic CitationA.N. Brintaki, S.K. Lai-Yuen, I.K. Nikolos, (2009). A kinematics-based Differential Evolution method for molecular conformational search. Presented at IEE 2009 Industrial Engineering Research Conference. [Online]. Available: http://www.highbeam.com/doc/1P3-1848735261.htmlen

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