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Issue No.01 - Jan.-Feb. (2013 vol.15)

pp: 56-57

Michela Taufer , University of Delaware

Narayan Ganesan , Stevens Institute of Technology

Sandeep Patel , University of Delaware

DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.42

ABSTRACT

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",

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