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A kinematics based heuristic approach to minimize molecular conformationalsearch

Nikolos Ioannis, Athina N. Brintaki, Susana K. Lai-Yuen

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URIhttp://purl.tuc.gr/dl/dias/BB2BDDAF-8212-44A7-9732-7D69F002BEA1-
Identifierhttps://doi.org/10.1080/16864360.2010.10738808-
Languageen-
TitleA kinematics based heuristic approach to minimize molecular conformational searchen
CreatorNikolos Ioannisen
CreatorΝικολος Ιωαννηςel
CreatorAthina N. Brintakien
Creator Susana K. Lai-Yuenen
PublisherTaylor & Francisen
Content SummaryThis paper presents our developed Kinematics Differential Evolution (kDE) approach to model flexible biological molecules of different type, size and shape through the rapid identification of low-energy molecular conformations. One of the main benefits of our proposed methodology is that a population of alternative low-energy solutions is provided for each tested molecular structure compared with a single low-energy solution usually obtained by traditional molecular modeling approaches. This population includes a number of different molecular conformations that attain the same low energy value and hence correspond to an energetic state with high probability of occurrence. Results show that the kDE model provides a set of molecular structures similar to those obtained by traditional molecular dynamics.en
Type of ItemΠερίληψη Δημοσίευσης σε Συνέδριοel
Type of ItemConference Paper Abstracten
Licensehttp://creativecommons.org/licenses/by/4.0/en
Date of Item2015-11-05-
Date of Publication2010-
Bibliographic CitationA. Brintaki, S. Lai-Yuen, I.K. Nikolos, "A Kinematics Based Heuristic Approach to Minimize Molecular Conformational Search," in International CAD Conference, 2010. doi: 10.1080/16864360.2010.10738808 en

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