Physical Sciences and Mathematics Commons^™

Applying Computational Methods To Interpret Experimental Results In Tribology And Enantioselective Catalysis, Michael Garvey

Theses and Dissertations

Computational methods are rapidly becoming a mainstay in the field of chemistry. Advances in computational methods (both theory and implementation), increasing availability of computational resources and the advancement of parallel computing are some of the major forces driving this trend.

It is now possible to perform density functional theory (DFT) calculations with chemical accuracy for model systems that can be interrogated experimentally. This allows computational methods to supplement or complement experimental methods. There are even cases where DFT calculations can give insight into processes and interactions that cannot be interrogated directly by current experimental methods.

This work presents several examples …

Hindered Rotation Of Dihydrogen On Synthesized Metal Oxides, George Houston Rouvelas

Masters Theses

A MATLAB program was written to calculate the hindered rotational energies of the hydrogen and deuterium molecules interacting with an anisotropic potential, which may be thought of as a potential energy surface of a metal oxide substrate. It was found that an increase in the hindering potential of the rotation about the azimuthal angle lifted the degeneracy of the j = 1,mj [magnetic quantum number] = plus or minus 1 states. A better understanding of how the rotational states of these systems change as a function of the hindering potential can help to explain features in rotational inelastic neutron scattering …

Development Of Improved Models For Gas Sorption Simulation, Keith Mclaughlin

USF Tampa Graduate Theses and Dissertations

Computational chemistry offers one the ability to develop a better understanding of the complex physical and chemical interactions that are fundamental to macro- and mesoscopic processes that are seen in laboratory experiments, industrial processes, and ordinary, everyday life. For many systems, the physics of interest occur at the molecular or atomistic levels, and in these cases, computational modeling and two well refined simulation techniques become invaluable: Monte Carlo (MC) and molecular dynamics (MD). In this work, two well established problems were tackled. First, models and potentials for various gas molecules were produced and refined from first principles. These models, although …

Computational Approaches For Structure Based Drug Design And Protein Structure-Function Prediction, Sai Lakshmana Kumar Vankayala

USF Tampa Graduate Theses and Dissertations

This dissertation thesis consists of a series of chapters that are interwoven by solving interesting biological problems, employing various computational methodologies. These techniques provide meaningful physical insights to promote the scientific fields of interest. Focus of chapter 1 concerns, the importance of computational tools like docking studies in advancing structure based drug design processes. This chapter also addresses the prime concerns like scoring functions, sampling algorithms and flexible docking studies that hamper the docking successes. Information about the different kinds of flexible dockings in terms of accuracy, time limitations and success studies are presented. Later the importance of Induced fit …

Virtual Screening For Inhibitors Of Anti-Apoptotic Proteins: Dck, Bcl-Xl, Mcl-1, Mdmx, And Mdm2, Courtney Jerome Du Boulay

USF Tampa Graduate Theses and Dissertations

←Within this dissertation the topic of virtual screening is discussed with regard to three different cancer targets and also a brief introduction of the tools used in virtual screening. In Chapter 1, the reader will be introduced to virtual screening and the programs that are used in virtual screening. In Chapter 2, the first of three projects are discussed. This project consists of the work that was done to find inhibitors of the P53 binding domain of MDMX. In this project the mobility of residues within the binding site of MDMX are discussed and the ways in which we attempted …