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Full-Text Articles in Physical Sciences and Mathematics
Advanced Optimization Techniques For Monte Carlo Simulation On Graphics Processing Units, Eyad Hailat
Advanced Optimization Techniques For Monte Carlo Simulation On Graphics Processing Units, Eyad Hailat
Wayne State University Dissertations
The objective of this work is to design and implement a self-adaptive parallel GPU optimized Monte Carlo algorithm for the simulation of adsorption in porous materials. We focus on Nvidia's GPUs and CUDA's Fermi architecture specifically. The resulting package supports the different ensemble methods for the Monte Carlo simulation, which will allow for the simulation of multi-component adsorption in porous solids. Such an algorithm will have broad applications to the development of novel porous materials for the sequestration of CO2 and the filtration of toxic industrial chemicals.
The primary objective of this work is the release of a massively parallel …
Computational Approaches To Anti-Toxin Therapies And Biomarker Identification, Rebecca Jane Swett
Computational Approaches To Anti-Toxin Therapies And Biomarker Identification, Rebecca Jane Swett
Wayne State University Dissertations
This work describes the fundamental study of two bacterial toxins with computational methods, the rational design of a potent inhibitor using molecular dynamics, as well as the development of two bioinformatic methods for mining genomic data.
Clostridium difficile is an opportunistic bacillus which produces two large glucosylating toxins. These toxins, TcdA and TcdB cause severe intestinal damage. As Clostridium difficile harbors considerable antibiotic resistance, one treatment strategy is to prevent the tissue damage that the toxins cause. The catalytic glucosyltransferase domain of TcdA and TcdB was studied using molecular dynamics in the presence of both a protein-protein binding partner and …