32 citations · 75 across the 9 of their papers we have counts for
9 papers
Feature functional theory - binding predictor (FFT-BP) for the blind prediction of binding free energies
Bao Wang, Zhixiong Zhao, Duc D. Nguyen +1
We present a feature functional theory - binding predictor (FFT-BP) for the protein-ligand binding affinity prediction. The underpinning assumptions of FFT-BP are as follows: i) re…
Automatic parametrization of implicit solvent models for the blind prediction of solvation free energies
Bao Wang, Chengzhang Wang, Guowei Wei
In this work, a systematic protocol is proposed to automatically parametrize implicit solvent models with polar and nonpolar components. The proposed protocol utilizes the classica…
Accurate, robust and reliable calculations of Poisson-Boltzmann solvation energies
Bao Wang, Guowei Wei
Developing accurate solvers for the Poisson Boltzmann (PB) model is the first step to make the PB model suitable for implicit solvent simulation. Reducing the grid size influence o…
Accurate, robust and reliable calculations of Poisson-Boltzmann binding energies
Duc D. Nguyen, Bao Wang, Guo-wei Wei
Poisson-Boltzmann (PB) model is one of the most popular implicit solvent models in biophysical modeling and computation. The ability of providing accurate and reliable PB estimatio…
Finite Volume Formulation of the MIB Method for Elliptic Interface Problems
Yin Cao, Bao Wang, Kelin Xia +1
The matched interface and boundary (MIB) method has a proven ability for delivering the second order accuracy in handling elliptic interface problems with arbitrarily complex inter…
Parameter optimization in differential geometry based solvation models
Bao Wang, Guowei Wei
Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions a…