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SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine.
Lane W. Votapka
Andrew M. Stokely
Anupam A. Ojha
Rommie E. Amaro
Published in:
J. Chem. Inf. Model. (2022)
Keyphrases
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molecular dynamics
multiscale
high performance computing
scientific data
molecular dynamics simulations
protein folding
image segmentation
databases
fluid flow
data generation