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Numerical methods and programming, 2011, Volume 12, Issue 1, Pages 9–23 (Mi vmp216)  
Программирование

Implementation of parallel computing for docking programs SOLGRID and SOL

I. V. Oferkin, A. V. Sulimov, O. A. Kondakova, V. B. Sulimov

M.V. Lomonosov Moscow State University, Research Computing Center
Full-text PDF (966 kB)
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).
Keywords: docking; high-performance computing; message passing interface.
Document Type: Article
UDC: 519.6
Language: Russian
Citation: I. V. Oferkin, A. V. Sulimov, O. A. Kondakova, V. B. Sulimov, “Implementation of parallel computing for docking programs SOLGRID and SOL”, Num. Meth. Prog., 12:1 (2011), 9–23
Citation in format AMSBIB
\Bibitem{OfeSulKon11}
\by I.~V.~Oferkin, A.~V.~Sulimov, O.~A.~Kondakova, V.~B.~Sulimov
\paper Implementation of parallel computing for docking programs SOLGRID and SOL
\jour Num. Meth. Prog.
\yr 2011
\vol 12
\issue 1
\pages 9--23
\mathnet{http://mi.mathnet.ru/vmp216}
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