Phys Rev Lett. 2009 Oct 30;103(18):187801. Epub 2009 Oct 30.

Dewetting-controlled binding of ligands to hydrophobic pockets.

Setny P, Wang Z, Cheng LT, Li B, McCammon JA, Dzubiella J.

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Department of Chemistry and Biochemistry, UC San Diego, La Jolla, California 92093, USA.

Abstract

We report on a combined atomistic molecular dynamics simulation and implicit solvent analysis of a generic hydrophobic pocket-ligand (host-guest) system. The approaching ligand induces complex wetting-dewetting transitions in the weakly solvated pocket. The transitions lead to bimodal solvent fluctuations which govern magnitude and range of the pocket-ligand attraction. A recently developed implicit water model, based on the minimization of a geometric functional, captures the sensitive aqueous interface response to the concave-convex pocket-ligand configuration semiquantitatively.

PMID:: 19905832; [PubMed - indexed for MEDLINE]
PMCID:: PMC2832595

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