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GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pKa Predictions with Single-pH Simulations.
Robert C. Harris
Jana Shen
Published in:
J. Chem. Inf. Model. (2019)
Keyphrases
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molecular dynamics
gpu accelerated
high performance computing
molecular dynamics simulations
scientific data
protein folding
real time
computing systems
computer vision
scheduling problem
x ray
building blocks
numerical simulations
finite element