Dewetting-controlled binding of ligands to hydrophobic pockets
Soft Condensed Matter
2009-11-17 v1
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 semi-quantitatively.
Keywords
Cite
@article{arxiv.0911.2970,
title = {Dewetting-controlled binding of ligands to hydrophobic pockets},
author = {P. Setny and Z. Wang and L. -T. Cheng and B. Li and J. A. McCammon and J. Dzubiella},
journal= {arXiv preprint arXiv:0911.2970},
year = {2009}
}