85 citations · 194 across the 7 of their papers we have counts for
7 papers
Cell Polarity and Movement with Reaction-Diffusion and Moving Boundary: Rigorous Modeling and Robust Simulations
Shuang Liu, Li-Tien Cheng, Bo Li
Cell polarity and movement are fundamental to many biological functions. Experimental and theoretically studies have indicated that interactions of certain proteins lead to the cel…
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.…
Binary Level Set Method for Variational Implicit Solvation Model
Zirui Zhang, Li-Tien Cheng
In this article, we apply the binary level set method to the Variational Implicit Solvent Model (VISM), which is a theoretical and computational tool to study biomolecular systems…
A Compact Coupling Interface Method with Accurate Gradient Approximation for Elliptic Interface Problems
Ray Zirui Zhang, Li-Tien Cheng
We propose the Compact Coupling Interface Method (CCIM), a finite difference method capable of obtaining second-order accurate approximations of not only solution values but their…
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…
Dewetting-controlled binding of ligands to hydrophobic pockets
P. Setny, Z. Wang, L. -T. Cheng +3
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 ind…