Abstract
Electrostatic interactions play a pivotal role in understanding biomolecular systems, influencing their structural stability and functional dynamics. The Poisson-Boltzmann (PB) equation, a prevalent implicit solvent model that treats the solvent as a continuum while describes the mobile ions using the Boltzmann distribution, has become a standard tool for detailed investigations into biomolecular electrostatics. There are two primary methodologies: grid-based finite difference or finite element methods and body-fitted boundary element methods. This dissertation focuses on developing fast and accurate PB solvers, leveraging both methodologies, to meet diverse scientific needs and overcome various obstacles in the field.
Degree Date
Spring 2024
Document Type
Dissertation
Degree Name
Ph.D.
Department
Mathematics
Advisor
Weihua Geng
Format
Creative Commons License
This work is licensed under a Creative Commons Attribution-Noncommercial 4.0 License
Recommended Citation
Yang, Xin, "Tools for Biomolecular Modeling and Simulation" (2024). Mathematics Theses and Dissertations. 24.
https://scholar.smu.edu/hum_sci_mathematics_etds/24
Included in
Molecular Biology Commons, Numerical Analysis and Computation Commons, Partial Differential Equations Commons
