Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Entire DC Network
Predicting Biomolecular Properties And Interactions Using Numerical, Statistical And Machine Learning Methods, Elyssa Sliheet
Predicting Biomolecular Properties And Interactions Using Numerical, Statistical And Machine Learning Methods, Elyssa Sliheet
Mathematics Theses and Dissertations
We investigate machine learning and electrostatic methods to predict biophysical properties of proteins, such as solvation energy and protein ligand binding affinity, for the purpose of drug discovery/development. We focus on the Poisson-Boltzmann model and various high performance computing considerations such as parallelization schemes.
Periodic Fast Multipole Method, Ruqi Pei
Periodic Fast Multipole Method, Ruqi Pei
Dissertations
Applications in electrostatics, magnetostatics, fluid mechanics, and elasticity often involve sources contained in a unit cell C, centered at the origin, on which periodic boundary condition are imposed. The free-space Green’s functions for many classical partial differential equations (PDE), such as the modified Helmholtz equation, are well-known. Among the existing schemes for imposing the periodicity, three common approaches are: direct discretization of the governing PDE including boundary conditions to yield a large sparse linear system of equations, spectral methods which solve the governing PDE using Fourier analysis, and the method of images based on tiling the plane with copies of …