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Institutional Repository [SANDBOX]
Technical University of Crete
Technical University of Crete
EN
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| URI: | http://purl.tuc.gr/dl/dias/D876E912-70CE-4B5D-AD83-A1792C246988 | ||
| Year | 2010 | ||
| Type of Item | Conference Full Paper | ||
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| Bibliographic Citation | A. Brintaki, S. Lai-Yuen, I.K. Nikolos. (June). A Kinematics and Evolutionary Approach for Modeling Molecular Conformations. Presented at IIE Annual Conference and Expo 2010. [Online]. Available: http://www.highbeam.com/doc/1P3-2093696531.html | ||
| Appears in Collections |
This paper presents a novel kinematics and evolutionary approach called kinematics-based differential evolution (kDE) technique to model flexible biological molecules and to rapidly identify low-energy molecular conformations. The proposed 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 adopts different conformations. At the DE-loop, a differential evolution algorithm is utilized as an optimization tool for directing the search towards low-energy molecular conformations. Computer implementation and results demonstrate the effectiveness of our approach in rapidly identifying a population of alternative, low-energy molecular conformations while attaining good convergence performance.
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