Studies of Protein-Protein and Protein-Water Interactions by Small Angle X-Ray Scattering, Terahertz Spectroscopy, ASMOS, And Computer Simulation

The protein folding problem has been one of the most challenging subjects in biological physics due to its complexity. Energy landscape theory based on statistical mechanics provides a thermodynamic interpretation of the protein folding process. We have been working to answer fundamental questions about protein-protein and protein-water interactions, which are very important for describing the energy landscape surface of proteins correctly. At first, we present a new method for computing protein-protein interaction potentials of solvated proteins directly from SAXS data. An ensemble of proteins was modeled by Metropolis Monte Carlo and Molecular Dynamics simulations, and the global X-ray scattering of the whole model ensemble was computed at each snapshot of the simulation. The interaction potential model was optimized and iterated by a Levenberg-Marquardt algorithm. Secondly, we report that terahertz spectroscopy directly probes hydration dynamics around proteins and determines the size of the dynamical hydration shell. We also present the sequence and pH-dependence of the hydration shell and the effect of the hydrophobicity. On the other hand, kinetic terahertz absorption (KITA) spectroscopy is introduced to study the refolding kinetics of ubiquitin and its mutants. KITA results are compared to small angle X-ray scattering, tryptophan fluorescence, and circular dichroism results. We propose that KITA monitors the rearrangement of hydrogen bonding during secondary structure formation. Finally, we present development of the automated single molecule operating system (ASMOS) for a high throughput single molecule detector, which levitates a single protein molecule in a 10 µm diameter droplet by the laser guidance. I also have performed supporting calculations and simulations with my own program codes.

A matlab-based toolbox for the simulation and design of L1 adaptive controllers

This thesis introduces the L1 Adaptive Control Toolbox, a set of tools implemented in Matlab that aid in the design process of an L1 adaptive controller and enable the user to construct simulations of the closed-loop system to verify its performance. Following a brief review of the existing theory on L1 adaptive controllers, the interface of the toolbox is presented, including a description of the functions accessible to the user. Two novel algorithms for determining the required sampling period of a piecewise constant adaptive law are presented and their implementation in the toolbox is discussed. The detailed description of the structure of the toolbox is provided as well as a discussion of the implementation of the creation of simulations. Finally, the graphical user interface is presented and described in detail, including the graphical design tools provided for the development of the filter C(s). The thesis closes with suggestions for further improvement of the toolbox.