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The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs.
Ákos Tarcsay
Gábor Paragi
Márton Vass
Balázs Jójárt
Ferenc Bogár
György M. Keserü
Published in:
J. Chem. Inf. Model. (2013)
Keyphrases
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molecular dynamics
virtual screening
drug discovery
scientific data
chemical structures
high performance computing
similarity searching
molecular dynamics simulations
protein folding
data sets
wireless sensor networks
high throughput