Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.

Minh, David D L

Implicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking. [electronic resource] - The Journal of chemical physics Sep 2012 - 104106 p. digital

Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S.

1089-7690

10.1063/1.4751284 doi


Ligands
Models, Molecular
Molecular Dynamics Simulation
Thermodynamics