May 2019
Intermediate to advanced
452 pages
12h 16m
English
Content preview from Hands-On GPU Computing with Python
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Large-scale molecular dynamics simulations
The following research paper is discussed in this section: Graphics Processing Unit Acceleration and Parallelization of GENESIS for Large-Scale Molecular Dynamics Simulations, J Jung, A Naurse, C Kobayashi, Y Sugita (2016), Journal of Chemical Theory and Computation, 12(10), 4947-4958, doi:10.1021/acs.jctc.6b00241.
Molecular dynamics (MD) in the scientific community can play an exceptional role in the discovery of new drugs to address a challenging disease. GPUs can accelerate molecular dynamics simulations to enable better productivity in drug discovery research. This paper is one of the many examples of GPU-accelerated molecular dynamics.
The researchers developed a parallelization scheme of ...
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