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Full-Text Articles in Physical Sciences and Mathematics
An Investigation Of The Requirements For Excimer Formation And Charge Stabilization In Model Pi-Stacked Assemblies, Brandon Uhler
An Investigation Of The Requirements For Excimer Formation And Charge Stabilization In Model Pi-Stacked Assemblies, Brandon Uhler
Dissertations (1934 -)
Formation of -stacked excimers plays an important role in many systems, ranging from biological phenomena and polymer formation and function to photovoltaic devices and organic molecular electronics. In these systems, the geometrical reorganization of the ground state upon photoexcitation is still a subject of debate. In this work, we compare the dynamics of excimer formation and hole (charge) stabilization in fluorene and fluorene-based model systems. We use a variety of gas-phase methods to examine the spectroscopy and dynamics of these systems, including Two-Color Resonant Two-Photon Ionization (2CR2PI), Hole-Burning (HB), Laser Induced Fluorescence (LIF), and Dispersed Fluorescence (DF). In order to …
Resonance Raman Studies Of Oxygenated Forms Of Myoglobin And Cyp2b4 And Their Mutants, Ying Wang
Resonance Raman Studies Of Oxygenated Forms Of Myoglobin And Cyp2b4 And Their Mutants, Ying Wang
Dissertations (1934 -)
Important oxidative heme enzymes use hydrogen peroxide or activate molecular oxygen to generate highly reactive peroxo-, hydroperoxo- and feryl intermediates resulting from heterolytic O-O bond cleavage. Members of the cytochrome P450 superfamily catalyze difficult chemical transformations, including hydroxylations and C-C bond cleavage reactions. In mammals, these enzymes function to reliably produce important steroids with the required high degree of structural precision. On the other hand, certain other mammalian P450s serve a different role, efficiently metabolizing xenobiotics, including pharmaceuticals and environmental pollutants. Though so important, the precise mechanisms involved in such transformations are incompletely understood, because of difficulties in structurally characterizing …
Novel Numerical Models Of Electrostatic Interactions And Their Application To S-Nitrosothiol Simulations, Maxim Vadimovich Ivanov
Novel Numerical Models Of Electrostatic Interactions And Their Application To S-Nitrosothiol Simulations, Maxim Vadimovich Ivanov
Dissertations (1934 -)
Atom-centered point charge model of the molecular electrostatics remains a major workhorse in the atomistic biomolecular simulations. However, this approximation fails to reproduce anisotropic features of the molecular electrostatic potential (MEP), and the existing methods of the charge derivation are often associated with the numerical instabilities. This work provides an in-depth analysis of these limitations and offers a novel approach to describe electrostatic interactions that paves the way toward efficient next-generation force fields. By analyzing the charge fitting problem from first principles, as an example of the mathematical inverse problem, we show that the numerical instabilities of the charge-fitting problem …