Langevin Dynamics Simulations of Micromechanics on Graphics Processors

摘要

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. Graphies Processing Units (GPUs) are emerging as an alternative programming platform to the more traditional CPUs as they provide high raw computational power that can he utilized in a wide range of scientific applications. Using a coarse-grained Self Organized Polymer (SOP) model, we have developed and tested the GM-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. w Inch leads to a -90-told acceleration compared to an optimized CPU version of the program. We assess the computational performance of an end-toend application of the SOP-GPU program, where all steps of he algorithm arc 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 foree application, and to relate the results of singlemolecule experiments in vitro and in silico.