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GPU-Enabled Macromolecular Simulation: Challenges and Opportunities
Jan.-Feb. 2013 (vol. 15 no. 1)
pp. 56-57
Michela Taufer, University of Delaware
Narayan Ganesan, Stevens Institute of Technology
Sandeep Patel, University of Delaware
GPU-enabled simulation of fully atomistic macromolecular systems is rapidly gaining momentum, enabled by massive parallelism and the parallelizability of various components of the underlying algorithms and methodologies. Here, we consider key aspects required for obtaining realistic macromolecular systems specifically adapted to GPUs; these aspects include realistic mathematical models and valid simulations.
Index Terms:
Mathematical model,Biological system modeling,Computational modeling,Lattices,Graphics processing unit,Kernel,Adaptation models,scientific computing,GPU computing,molecular dynamics,biomacromolecular structure and function
Citation:
Michela Taufer, Narayan Ganesan, Sandeep Patel, "GPU-Enabled Macromolecular Simulation: Challenges and Opportunities," Computing in Science and Engineering, vol. 15, no. 1, pp. 56-57, Jan.-Feb. 2013, doi:10.1109/MCSE.2012.42
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