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AWE-WQ: Fast-Forwarding Molecular Dynamics Using the Accelerated Weighted Ensemble.
Badi Abdul-Wahid
Haoyun Feng
Dinesh Rajan
Ronan Costaouec
Eric Darve
Douglas Thain
Jesús A. Izaguirre
Published in:
J. Chem. Inf. Model. (2014)
Keyphrases
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molecular dynamics
scientific data
high performance computing
molecular dynamics simulations
learning algorithm
protein folding
fluid flow
theoretical analysis
resource allocation