Efficiency and accuracy are two major concerns in numerical solutions of the Poisson-
Boltzmann equation for applications in chemistry and biophysics. Recent developments in …

An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …

Molecular Mechanics Poisson–Boltzmann Surface Area (MMPBSA) methods have become
widely adopted in estimating protein–ligand binding affinities due to their efficiency and high …

This book covers finite element methods for several typical eigenvalues that arise from
science and engineering. Both theory and implementation are covered in depth at the …

In this paper we developed accurate finite element methods for solving 3-D Poisson–Nernst–
Planck (PNP) equations with singular permanent charges for simulating electrodiffusion in …

We present a numerical framework to solve the dynamic model for electrokinetic flows in
microchannels using coupled lattice Boltzmann methods. The governing equation for each …

We present a new approach to simulate electron cryo‐microscope images of biological
specimens. The framework for simulation consists of two parts; the first is a phantom …

We implemented and optimized seven finite-difference solvers for the full nonlinear
Poisson− Boltzmann equation in biomolecular applications, including four relaxation …

CPU time and memory usage are two vital issues that any numerical solvers for the Poisson–
Boltzmann equation have to face in biomolecular applications. In this study, we …

Finite element methods for electromagnetic problems modeled by Maxwell-type equations
are highly sensitive to the conformity of approximation spaces, and non-conforming methods …