Speaker
Mr
Sergey Poluyan
(Dubna State University)
Description
In this study we examine the prospect of using evolutionary optimization algorithms in protein-peptide docking. We present the main assumptions that reduce the docking problem to the continuous global optimization problem and provide a way of using evolutionary optimization algorithms. The Rosetta all-atom force field was used for structural representation and energy scoring. We describe the parallelization scheme and MPI/OpenMP realization of the considered algorithms. We demonstrate the efficiency and the performance for some algorithms which were applied to a set of benchmark complexes.
Primary author
Mr
Sergey Poluyan
(Dubna State University)
Co-author
Dr
Nikolay Ershov
(Moscow State University)
