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Constituent Partitioning Consensus Docking Models And Application In Drug Discovery, Rainer Metcalf
Constituent Partitioning Consensus Docking Models And Application In Drug Discovery, Rainer Metcalf
USF Tampa Graduate Theses and Dissertations
This work expounds on some of the current computational tools and programs available and the best practices associated with their use. A high-level introduction, intended for both novices and the semi-experienced, focusing on the more common programs used in scientific literature is the scope of this topic. Both classical and quantum techniques are described. Classical methodologies include Molecular Dynamics, Monte Carlo, energy minimization methods, molecular docking, low-mode, and homology modeling. Quantum chemistry techniques are also discussed encompassing Hartree-Fock, Post-Hartree-Fock theories, and Density Functional Theory along with associated basis sets.
Along with established methodologies, novel theoretical methods are introduced for furthering …
Amyloid Protein Aggregation And Associated Toxicity, Chamani A. Niyangoda
Amyloid Protein Aggregation And Associated Toxicity, Chamani A. Niyangoda
USF Tampa Graduate Theses and Dissertations
Amyloidosis is a group of diseases in which amyloid fibrils accumulate and deposit into plaques and intracellular inclusions which lead to disruption of the tissue architecture and function. Most of the amyloid diseases are incurable due to a lack of understanding of the amyloid formation, as well as associated toxicity. My research work is focused on three different aspects of amyloid aggregation.
The aim of the first project is to investigate the potential use of deep-blue autofluorescence (dbAF) as an intrinsic optical probe to study amyloid self-assembly. This novel fluorescence signal is excited at the long wavelength edge of the …
The Modified Synchronization Modulation Technique Revealed Mechanisms Of Na,K-Atpase, Pengfei Liang
The Modified Synchronization Modulation Technique Revealed Mechanisms Of Na,K-Atpase, Pengfei Liang
USF Tampa Graduate Theses and Dissertations
The Na/K pumps are essential for living system and widely expressed in all eukaryotic cell membranes. By actively transporting sodium ions out of and potassium ions into the plasma membrane, Na/K pumps creates both an electrical and a chemical gradient across the plasma membrane, which are crucial for maintaining membrane potential, cell volume, and secondary active transporting of other solutes, etc.
Previously, oscillating electric field with a frequency close to the mean physiological turnover rate was used to synchronize and modulate the Na/K pump molecules. Results showed that the turnover rate of Na/K pumps can be accelerated by folds. However, …