Shenggao Zhou

TL;DR: Extensive numerical tests demonstrate that the mean-field model and numerical method capture qualitatively some significant ionic size effects, particularly those for multivalent ionic solutions, such as the stratification of multivalent counterions near a charged surface.

TL;DR: The computational results show that VISM with PB theory can capture well the sensitive response of capillary evaporation to the charge in hydrophobic confinement and the polymodal hydration behavior and can provide accurate estimates of binding affinity of the host–guest system.

TL;DR: The recently developed level-set variational implicit-solvent model with the Coulomb field approximation (CFA) is used to locate and characterize potential protein–small-molecule binding sites and it was found that the ligand binding orientations are consistent with the hydrophilic and hydrophobic descriptions provided by VISM.

TL;DR: This work will be the first to combine the following three theoretical properties for a numerical scheme for the PNP system: (i) unique solvability and positivity, (ii) energy stability, and (iii) optimal rate convergence.

TL;DR: This paper presents a detailed analysis and numerical calculations of such a free-energy functional to understand the dependence of the ionic charge density on the electrostatic potential through the generalized Boltzmann distributions, the role of ionic valence-to-volume ratios in the counterion stratification, and the modification of Debye length due to the effect of Ionic sizes.