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Grid Assisted Ensemble Molecular Dynamics Simulations of HIV-1 Proteases Reveal Novel Conformations of the Inhibitor Saquinavir.
S. Kashif Sadiq
Stefan J. Zasada
Peter V. Coveney
Published in:
CompLife (2006)
Keyphrases
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human immunodeficiency virus
molecular dynamics simulations
molecular dynamics
protein folding
protein structure
ensemble methods
low energy
grid computing
training set
data streams
scheduling problem
drug discovery
protein structure prediction