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Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations.
Bo Wang
Liwei Li
Thomas D. Hurley
Samy O. Meroueh
Published in:
J. Chem. Inf. Model. (2013)
Keyphrases
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molecular dynamics simulations
molecular dynamics
endpoints
protein protein
free energy
probability distribution
protein protein interactions
drug discovery
virtual screening
computer vision
three dimensional
self organizing maps
line segments
drug design