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Computational Study Of Redox-Active Protein Residues And Biological Proton-Coupled Electron Transfer, Qiwen Zhu

Yale Graduate School of Arts and Sciences Dissertations

Proton-coupled electron transfer (PCET) reactions are essential processes in biological systems, fundamental to various enzymatic functions and redox biology. Key to these reactions are redox-active residues, such as tyrosine and tryptophan, which enhance the efficiency and specificity of electron transfer events. This thesis investigates the thermodynamics, kinetics, and conformational influences of PCET in proteins involving these residues through three projects, each offering significant insights into the mechanisms and broader implications for biological function. The studies have focused on two protein systems: a simple de novo protein system, α3X, and ribonucleotide reductase, an enzyme critical to DNA synthesis. Combining a wide …

Recent Advances In Computational Study And Design Of Mof Catalysts For Co2 Conversion, Haoyuan Chen

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Catalytic conversion of the greenhouse gas CO2 into value-added chemicals and fuels is highly beneficial to the environment, the economy, and the global energy supply. Metal–organic frameworks (MOFs) are promising catalysts for this purpose due to their uniquely high structural and chemical tunability. In the catalyst discovery process, computational chemistry has emerged as an essential tool as it can not only aid in the interpretation of experimental observations but also provide atomistic-level insights into the catalytic mechanism. This Mini Review summarizes recent computational studies on MOF-catalyzed CO2 conversion through different types of reactions, discusses about the usage of various computational …

Theoretical Studies Of Benzoquinone Reactivity In Acidic And Basic Environments, Natali Majoras

Honors Theses

Quinones are a class of organic compounds containing a six-membered unsaturated ring with two carbonyl groups. They are biologically relevant mostly due to their ability to participate in redox reactions. Prior experiments in our lab showed that quinones can induce protein modifications that are pH dependent. In an acidic environment the modifications were less significant than in a basic environment. Previous computational studies have also been carried out to model, in neutral solutions, the reaction between various quinones and various amines. Various amine groups are used as a model for the amino group of lysine to represent protein modification. The …

Model Chemistry Study Of Choline And Urea Based Deep Eutectic Solvents, Libby Nicole Kellat

ETD Archive

Gaussian and GaussView software were utilized to characterize interactions between choline salts and urea, which form a deep eutectic solvent (DES). The initial system studied was choline chloride and urea, at a 1:2 molar ratio, which is also known as reline. Subsequent systems, substituting the chloride anion with other anions (fluoride, bromide, and hydroxide), were studied to show that the system with greater calculated strength of interaction will have more non-ideal physical properties, such as melting point (found in literature). Observations regarding structure related to counterion electron density and hydrogen bonding were made throughout the studies.

Electronic Structural Investigations Of Bi- And Polymetallic Complexes Using Quantum Mechanical Methods, Zakiya Sheni Wilson

LSU Doctoral Dissertations

Understanding the dynamics influencing chemical reactivity is essential for properly exploiting matter into more useful purposes. In that manner, computational chemistry is a tool frequently used to study chemical properties at the most intimate level, i.e. the single molecule.

With this work, we probe the chemistry governing a variety of multi-faceted bi- and polymetallic compounds. To date our research consists of four major projects: bimetallic rhodium-catalyzed hydroformylation and aldehyde-water shift hydrocarboxylation catalysis; a novel linear M-H-M interaction in a bridged bis(dialkylphosphino)methane complex of nickel; and CeBe₁₃, a heavy fermion conductor. Computational investigations on these systems allow us to …