Water in cavity-ligand recognition.
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ABSTRACT:
SUBMITTER: Baron R
PROVIDER: S-EPMC2933114 | biostudies-literature | 2010 Sep
REPOSITORIES: biostudies-literature
Publications
Water in cavity-ligand recognition.
Baron Riccardo R Setny Piotr P McCammon J Andrew JA
Journal of the American Chemical Society 20100901 34
We use explicit solvent molecular dynamics simulations to estimate free energy, enthalpy, and entropy changes along the cavity-ligand association coordinate for a set of seven model systems with varying physicochemical properties. Owing to the simplicity of the considered systems we can directly investigate the role of water thermodynamics in molecular recognition. A broad range of thermodynamic signatures is found in which water (rather than cavity or ligand) enthalpic or entropic contributions ...[more]
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