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A kinematics-based differential evolution method for molecularconformational search

Nikolos Ioannis, Brintaki, Athina, S.K. Lai-Yuen

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Year 2009
Type of Item Conference Full Paper
Bibliographic Citation 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:
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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.