100 citations · 303 across the 7 of their papers we have counts for
7 papers
Explicit-Solute Implicit-Solvent Molecular Simulation with Binary Level-Set, Adaptive-Mobility, and GPU
Shuang Liu, Zirui Zhang, Li-Tien Cheng +1
Coarse-grained modeling and efficient computer simulations are critical to the study of complex molecular processes with many degrees of freedom and multiple spatiotemporal scales.…
The Calculus of Boundary Variations and the Dielectric Boundary Force in the Poisson-Boltzmann Theory for Molecular Solvation
Bo Li, Zhengfang Zhang, Shenggao Zhou
In a continuum model of the solvation of charged molecules in an aqueous solvent, the classical Poisson-Boltzmann (PB) theory is generalized to include the solute point charges and…
Variational implicit-solvent predictions of the dry-wet transition pathways for ligand-receptor binding and unbinding kinetics
Shenggao Zhou, R. Gregor Weiß, Li-Tien Cheng +3
Ligand-receptor binding and unbinding are fundamental biomolecular processes and particularly essential to drug efficacy. Environmental water fluctuations, however, impact the corr…
A New Phase-Field Approach to Variational Implicit Solvation of Charged Molecules with the Coulomb-Field Approximation
Yanxiang Zhao, Yanping Ma, Hui Sun +2
We construct a new phase-field model for the solvation of charged molecules with a variational implicit solvent. Our phase-field free-energy functional includes the surface energy,…
Crawling and turning in a minimal reaction-diffusion cell motility model: coupling cell shape and biochemistry
Brian A. Camley, Yanxiang Zhao, Bo Li +2
We study a minimal model of a crawling eukaryotic cell with a chemical polarity controlled by a reaction-diffusion mechanism describing Rho GTPase dynamics. The size, shape, and sp…
Periodic migration in a physical model of cells on micropatterns
Brian A. Camley, Yanxiang Zhao, Bo Li +2
We extend a model for the morphology and dynamics of a crawling eukaryotic cell to describe cells on micropatterned substrates. This model couples cell morphology, adhesion, and cy…
Application of the level-set method to the implicit solvation of nonpolar molecules
L. -T. Cheng, J. Dzubiella, J. A. McCammon +1
A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzub…