Title :
GPU-Enabled Macromolecular Simulation: Challenges and Opportunities
Author :
Taufer, Michela ; Ganesan, Narayan ; Patel, Surabhi
Author_Institution :
Dept. of Comput. & Inf. Sci., Univ. of Delaware, Newark, DE, USA
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.
Keywords :
biology computing; graphics processing units; macromolecules; mathematical analysis; GPU-enabled macromolecular simulation; atomistic macromolecular systems; realistic macromolecular systems; realistic mathematical models; Adaptation models; Biological system modeling; Computational modeling; Graphics processing unit; Lattices; Mathematical model; Scientific computing; GPU computing; biomacromolecular structure and function; molecular dynamics; scientific computing;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/MCSE.2012.42
