Parallel Evolutionary Optimization Algorithms for Peptide-Protein Docking
Keyword(s):
In this study we examine the possibility of using evolutionary optimization algorithms in protein-peptide docking. We present the main assumptions that reduce the docking problem to a 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 tests.
2017 ◽
Vol 33
◽
pp. 18-45
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2020 ◽
Vol 04
(06)
◽
pp. 11-25