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Matem. Mod., 2011, Volume 23, Number 10, Pages 133–156 (Mi mm3170)  

This article is cited in 1 scientific paper (total in 1 paper)

Langevin dynamics simulations of micromechanics on graphics processors

A. A. Zhmurov, V. A. Barsegov, S. V. Trifonov, Ya. A. Kholodov, A. S. Kholodov

Moscow Institute of Physics and Technology

Abstract: Due to the very long timescales involved (ms–s), theoretical modeling of fundamental biological processes including folding, misfolding, and mechanical unraveling of biomolecules, under physiologically relevant conditions, is challenging even for distributed computing systems. Graphics Processing Units (GPUs) are emerging as an alternative programming platform to the more traditional CPUs as they provide high raw computational power that can be utilized in a wide range of scientific applications. Using a coarse-grained Self Organized Polymer (SOP) model, we have developed and tested the GPU-based implementation of Langevin simulations for proteins (SOP–GPU program). Simultaneous calculation of forces for all particles is implemented using either the particle based or the interacting pair based parallelization, which leads to a ${\sim}90$-fold acceleration compared to an optimized CPU version of the program. We assess the computational performance of an end-to-end application of the SOP–GPU program, where all steps of the algorithm are running on the GPU, by profiling the associated simulation time and memory usage for a number of small proteins, long protein fibers, and large-size protein assemblies. The SOP–GPU package can now be used in the theoretical exploration of the mechanical properties of large-size protein systems to generate the force-extension and force-indentation profiles under the experimental conditions of force application, and to relate the results of singlemolecule experiments in vitro and in silico.

Keywords: graphics processing units, large-size protein systems simulations, self organized polymer model, Langevin dynamics, SOP–GPU package

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English version:
Mathematical Models and Computer Simulations, 2012, 4:3, 272–287

Bibliographic databases:

UDC: 519.672-519.674
Received: 29.03.2011

Citation: A. A. Zhmurov, V. A. Barsegov, S. V. Trifonov, Ya. A. Kholodov, A. S. Kholodov, “Langevin dynamics simulations of micromechanics on graphics processors”, Matem. Mod., 23:10 (2011), 133–156; Math. Models Comput. Simul., 4:3 (2012), 272–287

Citation in format AMSBIB
\by A.~A.~Zhmurov, V.~A.~Barsegov, S.~V.~Trifonov, Ya.~A.~Kholodov, A.~S.~Kholodov
\paper Langevin dynamics simulations of micromechanics on graphics processors
\jour Matem. Mod.
\yr 2011
\vol 23
\issue 10
\pages 133--156
\jour Math. Models Comput. Simul.
\yr 2012
\vol 4
\issue 3
\pages 272--287

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    This publication is cited in the following articles:
    1. A. A. Zhmurov, A. E. Alekseenko, V. A. Barsegov, O. G. Kononova, Ya. A. Kholodov, “Fazovyi perekhod ot $\alpha$-spiralei k $\beta$-listam v superspiralyakh fibrillyarnykh belkov”, Kompyuternye issledovaniya i modelirovanie, 5:4 (2013), 705–725  mathnet  crossref
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