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Ranking protein-protein docking results using steered molecular dynamics and potential of mean force calculations.
Laura J. Kingsley
Juan Esquivel-Rodríguez
Ying Yang
Daisuke Kihara
Markus A. Lill
Published in:
J. Comput. Chem. (2016)
Keyphrases
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molecular dynamics
protein protein
high performance computing
computational methods
protein protein interactions
high throughput
interaction networks
molecular dynamics simulations
data processing
binding sites
data generation
drug design
protein sequences
systems biology