Issue No. 01 - Jan.-Feb. (2013 vol. 15)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2012.42
Narayan Ganesan , Stevens Institute of Technology
Michela Taufer , University of Delaware
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.
Mathematical model, Biological system modeling, Computational modeling, Lattices, Graphics processing unit, Kernel, Adaptation models, scientific computing, GPU computing, molecular dynamics, biomacromolecular structure and function
Narayan Ganesan, Michela Taufer, Sandeep Patel, "GPU-Enabled Macromolecular Simulation: Challenges and Opportunities", Computing in Science & Engineering, vol. 15, no. , pp. 56-57, Jan.-Feb. 2013, doi:10.1109/MCSE.2012.42