Article


Cover

№3-4 2013

Title

The calculation of grids of molecules interaction using graphics processors

Author

M.A. Farkov

Organization

Siberian Federal University
Krasnoyarsk, Russia

Abstract

Theoretical base of molecular ligands-proteins docking was described. Grids approach for molecular docking was described. Task's decomposition for parallel computation systems was presented. The relevance of using GPU for solving problem was proved.

Keywords

GPGPU, CUDA, molecular docking, virtual screening, ligand-protein docking


For citing this article

Farkov M.A. The calculation of grids of molecules interaction using graphics processors // The Research of the Science City, 2013, no. 3-4, pp. 46-49.