John E. Stone, David J. Hardy, Ivan S. Ufimtsev, and Klaus Schulten. GPU-accelerated molecular modeling coming of age. Journal of Molecular Graphics and Modelling, 29:116-125, 2010. (PMC: 2934899)

STON2010 Until recently, graphics processing units (GPUs) were used in molecular modeling solely for visualization of molecular structures and animation of trajectories resulting from molecular dynamics simulations. Modern GPUs are fully programmable massively parallel co-processors that can be exploited to accelerate many scientific computations. We survey recent developments in the use of GPUs to accelerate computationally demanding molecular modeling tasks and discuss rapidly evolving GPU hardware and future directions of GPU-accelerated molecular modeling.


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