Dewetting-controlled binding of ligands to hydrophobic pockets

Details Dewetting-controlled binding of ligands to hydrophobic pockets Dewetting-controlled binding of ligands to hydrophobic pockets

2009-11-16

arxiv.org/abs/0911.2970v1

Setny et al., PRL 103, 187801 (2009)

Physics

Condensed Matter

Soft Condensed Matter

Scientific paper

10.1103/PhysRevLett.103.187801

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.

Affiliated with

Also associated with

No associations

Rating

Dewetting-controlled binding of ligands to hydrophobic pockets does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Dewetting-controlled binding of ligands to hydrophobic pockets, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Dewetting-controlled binding of ligands to hydrophobic pockets will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-498887