Dewetting-Controlled Binding of Ligands to Hydrophobic Pockets
نویسندگان
چکیده
منابع مشابه
Dewetting-controlled binding of ligands to hydrophobic pockets.
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 imp...
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Liquid water can become metastable with respect to its vapor in hydrophobic confinement. The resulting dewetting transitions are often impeded by large kinetic barriers. According to macroscopic theory, such barriers arise from the free energy required to nucleate a critical vapor tube that spans the region between two hydrophobic surfaces--tubes with smaller radii collapse, whereas larger ones...
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متن کاملSupplementary Information for “ Pathways to dewetting in hydrophobic confinement ” Richard
ergy To demonstrate the existence of kinks in ∆G(N ; d) more clearly, we plot smoothed derivatives of ∆G(N ; d) in Figure 2b of the main text. Directly computing derivatives of ∆G(N) using finite difference, for example, using ∂∆G/∂N = ∆G(N + 1) − ∆G(N), results in noisy estimates due to the numerical error in ∆G(N) (Figure S1). To minimize such effects, we first smooth ∆G(N) using a rectangula...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2009
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.103.187801