Ιδρυματικό Αποθετήριο
Πολυτεχνείο Κρήτης
Πολυτεχνείο Κρήτης
EN
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EL
| URI: | http://purl.tuc.gr/dl/dias/D4A909D3-7574-48C7-8446-BB168F224718 | ||
| Έτος | 2009 | ||
| Τύπος | Πλήρης Δημοσίευση σε Συνέδριο | ||
| Άδεια Χρήσης |
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| Βιβλιογραφική Αναφορά | A.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.html | ||
| Εμφανίζεται στις Συλλογές |
This 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.
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