2 papers
physics.bio-ph2021
Machine-Learned Molecular Surface and Its Application to Implicit Solvent Simulation
Haixin Wei, Zekai Zhao, Ray Luo
Implicit solvent models, such as Poisson-Boltzmann models, play important roles in computational studies of biomolecules. A vital step in almost all implicit solvent models is to d…
physics.comp-ph2020
Efficient Formulation of Polarizable Gaussian Multipole Electrostatics for Biomolecular Simulations
Haixin Wei, Ruxi Qi, Junmei Wang +3
Molecular dynamics simulations of biomolecules have been widely adopted in biomedical studies. As classical point-charge models continue to be used in routine biomolecular applicat…