Implementation of parallel computing for docking programs SOLGRID and SOL

Authors

  • I.F. Oferkin
  • A.V. Sulimov
  • O.A. Kondakova
  • V.B. Sulimov

Keywords:

docking
high-performance computing
message passing interface

Abstract

Several implementation schemes and their efficiencies of one ligand parallel docking are considered. Programs SOLGRID and SOL were chosen as initial serial programs to implement parallel computations. Tests were carried out on the cluster supercomputer «CHEBYSHEV» of SKIF MSU. MPI was used to implement parallel computations. This work was performed as a part of the post-genomic research and technology research in M.V. Lomonosov MSU and as a part of the state contract 02.740.11.0388 on «Supercomputing Technologies for Solving Information Handling, Storage, Transfer and Protection Problems» and also was partly supported by grants RFBR (project codes 09-01-12097_ofi-m, 10-07-00595-a).

New computational technologies

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Published

2011-10-17

Issue

Vol. 12 (2011): Issue 1.

Section

Section 2. Programming

Author Biographies

I.F. Oferkin

Lomonosov Moscow State University,
Research Computing Center
• Programmer

A.V. Sulimov

Dimonta, LLC
• System Programmer

O.A. Kondakova

Lomonosov Moscow State University,
Research Computing Center
• Senior Researcher

V.B. Sulimov

Lomonosov Moscow State University,
Research Computing Center
• Head of Laboratory

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