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Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning.
Lane W. Votapka
Rommie E. Amaro
Published in:
PLoS Comput. Biol. (2015)
Keyphrases
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molecular dynamics
multiscale
protein folding
high performance computing
scientific data
molecular dynamics simulations
image segmentation
dynamical systems
fluid flow
databases
fine grained
experimental data
parallel algorithm