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Institutional Repository [SANDBOX]
Technical University of Crete
Technical University of Crete
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| URI: | http://purl.tuc.gr/dl/dias/BB2BDDAF-8212-44A7-9732-7D69F002BEA1 | ||
| Year | 2010 | ||
| Type of Item | Conference Paper Abstract | ||
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| Bibliographic Citation | A. 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 https://doi.org/10.1080/16864360.2010.10738808 | ||
| Appears in Collections |
This 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.
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