Ιδρυματικό Αποθετήριο
Πολυτεχνείο Κρήτης
Πολυτεχνείο Κρήτης
EN
|
EL
| URI | http://purl.tuc.gr/dl/dias/D4A909D3-7574-48C7-8446-BB168F224718 | - |
| Αναγνωριστικό | http://www.highbeam.com/doc/1P3-1848735261.html | - |
| Γλώσσα | en | - |
| Τίτλος | A kinematics-based differential evolution method for molecular conformational search | en |
| Δημιουργός | Nikolos Ioannis | en |
| Δημιουργός | Νικολος Ιωαννης | el |
| Δημιουργός | Brintaki, Athina | en |
| Δημιουργός | S.K. Lai-Yuen | en |
| Εκδότης | Institute of Industrial Engineers | en |
| Περίληψη | 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. | en |
| Τύπος | Πλήρης Δημοσίευση σε Συνέδριο | el |
| Τύπος | Conference Full Paper | en |
| Άδεια Χρήσης | http://creativecommons.org/licenses/by/4.0/ | en |
| Ημερομηνία | 2015-11-04 | - |
| Ημερομηνία Δημοσίευσης | 2009 | - |
| 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 | en |
Copyright © DIAS 2013
