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Ionic size effects are significant in many biological systems. Mean-field descriptions of such effects can be efficient but also challenging. When ionic sizes are different, explicit formulas in such descriptions are not available for the dependence of the ionic concentrations on the electrostatic potential, that is, there is no explicit Boltzmann-type… (More)

- Li-Tien Cheng, Zhongming Wang, Piotr Setny, Joachim Dzubiella, Bo Li, J Andrew McCammon
- The Journal of chemical physics
- 2009

A model nanometer-sized hydrophobic receptor-ligand system in aqueous solution is studied by the recently developed level-set variational implicit solvent model (VISM). This approach is compared to all-atom computer simulations. The simulations reveal complex hydration effects within the (concave) receptor pocket, sensitive to the distance of the (convex)… (More)

- Zhongming Wang, Jianwei Che, Li-Tien Cheng, Joachim Dzubiella, Bo Li, J. Andrew McCammon
- 2012

of molecular sol-vation is a mean-field free-energy functional of all possible solute-solvent interfaces or dielectric boundaries. Such a functional can be minimized numerically by a level-set method to determine stable equilibrium conformations and solvation free energies. Applications to nonpolar systems have shown that the level-set VISM is efficient,… (More)

We present a field space based level set method for computing multi-valued solutions to one-dimensional Euler-Poisson equations. The system of these equations has many applications, and in particular arises in semiclassical approximations of the Schrödinger-Poisson equation. The proposed approach involves an implicit Eulerian formulation in an augmented… (More)

A novel Bloch band based level set method is proposed for computing the semiclassical limit of Schrödinger equations in periodic media. For the underlying equation, subject to a highly oscillatory initial data, a hybrid of the WKB approximation and homogenization leads to the Bloch eigenvalue problem and an associated Hamilton–Jacobi system for the phase in… (More)

A level-set method is developed for the numerical minimization of a class of Had-wiger valuations with a potential on a set of three-dimensional bodies. Such valuations are linear combinations of the volume, surface area, and surface integral of mean curvature. The potential increases rapidly as the body shrinks beyond a critical size. The combination of… (More)

The weakly coupled WKB system captures high frequency wave dynamics in many applications. For such a system a level set method framework has been recently developed to compute multi-valued solutions to the Hamilton-Jacobi equation and evaluate position density accordingly. In this paper we propose two approaches for computing multi-valued quantities related… (More)

- Gang Wang, Chunxiao Li, Xiaoxia Guo, Dan Xing, Yande Dong, Zhongming Wang +7 others
- PloS one
- 2012

Mosquitoes are insects of the Diptera, Nematocera, and Culicidae families, some species of which are important disease vectors. Identifying mosquito species based on morphological characteristics is difficult, particularly the identification of specimens collected in the field as part of disease surveillance programs. Because of this difficulty, we… (More)

- Bo Li, Benzhuo Lu, Zhongming Wang, J Andrew Mccammon
- 2009

We study a reduced Poisson–Nernst–Planck (PNP) system for a charged spherical solute immersed in a solvent with multiple ionic or molecular species that are electrostatically neutralized in the far field. Some of these species are assumed to be in equilibrium. The concentrations of such species are described by the Boltzmann distributions that are further… (More)

Gas-particle and other dispersed-phase flows can be described by a kinetic equation containing terms for spatial transport, acceleration, and particle processes (such as evaporation or collisions). However, computing the dispersed velocity is a challenging task due to the large number of independent variables. A level set approach for computing dilute… (More)