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Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting.
Hisashi Okumura
Emilio Gallicchio
Ronald M. Levy
Published in:
J. Comput. Chem. (2010)
Keyphrases
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molecular dynamics
protein folding
virtual screening
molecular dynamics simulations
drug discovery
scientific data
peer to peer
secondary structure
fault tolerance
amino acids
load balancing
high performance computing
coarse grained
fluid flow
heat transfer
high throughput
protein structure
data sources