Parallel evolutionary optimization algorithms for peptide-protein docking

Jul 4, 2017, 2:30 PM
15m
LIT Conference Hall

LIT Conference Hall

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)

Presentation materials