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Articles 1 - 3 of 3
Full-Text Articles in Physical Sciences and Mathematics
Tools For Biomolecular Modeling And Simulation, Xin Yang
Tools For Biomolecular Modeling And Simulation, Xin Yang
Mathematics Theses and Dissertations
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.
Generation, Dynamics, And Interaction Of Quartic Solitary Waves In Nonlinear Laser Systems, Sabrina Hetzel
Generation, Dynamics, And Interaction Of Quartic Solitary Waves In Nonlinear Laser Systems, Sabrina Hetzel
Mathematics Theses and Dissertations
Solitons are self-reinforcing localized wave packets that have remarkable stability features that arise from the balanced competition of nonlinear and dispersive effects in the medium. Traditionally, the dominant order of dispersion has been the lowest (second), however in recent years, experimental and theoretical research has shown that high, even order dispersion may lead to novel applications. Here, the focus is on investigating the interplay of dominant quartic (fourth-order) dispersion and the self-phase modulation due to the nonlinear Kerr effect in laser systems. One big factor to consider for experimentalists working in laser systems is the effect of noise on the …
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.