3 papers
math-ph2025
A regularized Matched Interface and Boundary Method (MIB) for Solving Polarizable Multipole Poisson-Boltzmann model
Xin Yang, Shan Zhao, Weihua Geng
To accurately model the electron density and polarization, a polarizable multipole (PM) model using the AMOEBA force field has been introduced \cite{Ren:2003, Shi:2013} recently. I…
q-bio.BM2023
Optimized Parallelization of Boundary Integral Poisson-Boltzmann Solvers
Xin Yang, Elyssa Sliheet, Reece Iriye +2
The Poisson-Boltzmann (PB) model governs the electrostatics of solvated biomolecules, i.e., potential, field, energy, and force. These quantities can provide useful information abo…
physics.chem-ph2023
Poisson-Boltzmann based machine learning (PBML) model for electrostatic analysis
Jiahui Chen, Yongjia Xu, Xin Yang +3
Electrostatics is of paramount importance to chemistry, physics, biology, and medicine. The Poisson-Boltzmann (PB) theory is a primary model for electrostatic analysis. However, it…