Journal
PHYSICAL REVIEW LETTERS
Volume 103, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.187801
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Funding
- National Science Foundation (NSF
- Department of Energy
- CTBP
- NIH
- NSF
- HHMI
- NBCR
- Deutsche Forschungsgemeinschaft (DFG)
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [0811259] Funding Source: National Science Foundation
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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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