Dewetting-controlled binding of ligands to hydrophobic pockets.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Physical review letters
دوره 103 18 شماره
صفحات -
تاریخ انتشار 2009