Browsing by Subject "Computational chemistry"
Now showing items 1-14 of 14
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Biological Charge Transfer in Redox Regulation and Signaling
(2020)Biological signaling via DNA-mediated charge transfer between high-potential [4Fe4S]2+/3+ clusters is widely discussed in the literature. Recently, it was proposed that for DNA replication on the lagging strand, primer handover ... -
Combined Computational, Experimental, and Assay-Development Studies of Protein:Protein and Protein:Small Molecule Complexes, with Applications to the Inhibition of Enzymes and Protein:Protein Interactions
(2019)Despite the best efforts of both academia and the pharma industry, most non-resectable cancers remain uncurable and lethal. The world health organization (WHO) believes cancer to be the second leading cause of death worldwide, ... -
Computational Protein Design with Non-proteinogenic Amino Acids and Small Molecule Ligands, with Applications to Protein-protein Interaction Inhibitors, Anti-microbial Enzyme Inhibitors, and Antibody Design
(2021)Computational protein design is a leading-edge technology to design novel protein with novel functions, as well as study the structure and function of known protein. Conventionally, most of the existing computational protein ... -
Electronic Structure Based Investigations of Hybrid Perovskites and Their Nanostructures
(2023)Perovskites are a category of semiconductors with outstanding optoelectronic properties. Especially in the last decades, three-dimensionally connected (“3D”) hybrid perovskites gained an important position as an innovative ... -
Ensemble-based Computational Protein Design: Novel Algorithms and Applications to Energy Landscape Approximation, Antibiotic Resistance, and Antibody Design
(2022)Proteins are incredibly varied in their biological function, and are therefore attractive targets for scientists and engineers to design new and improved functions. These functions are defined by a protein structure, which ... -
Interface-Mediated Assembly of Nanoparticles into Tunable Anisotropic Architectures
(2022)Polymer nanocomposites have attracted considerable scientific and technological interest, as such composites combine desirable material properties of both the polymer and the nanoparticles (NPs). New applications of composites ... -
Machine Learning to Estimate Exposure and Effects of Emerging Chemicals and Other Consumer Product Ingredients
(2023)Chemicals in consumer products can influence our risk for developing adverse health conditions. This research addresses knowledge gaps in our ability to evaluate chemical safety, particularly for emerging substances on the ... -
Molecular Dynamics and Machine Learning for Small Molecules and Proteins
(2022)Molecular dynamics (MD) simulation is an extremely powerful, highly effective, and widely used approach to understand the nature of chemical processes in atomic details for small molecules, biomolecules, and materials. The ... -
Novel Algorithms and Tools for Computational Protein Design with Applications to Drug Resistance Prediction, Antibody Design, Peptide Inhibitor Design, and Protein Stability Prediction
(2019)Proteins are biological macromolecules made up of amino acids. Proteins range from enzymes to antibodies and perform their functions through a variety of mechanisms, including through protein-protein interactions (PPIs). ... -
The Theory and Modeling of Solar Cells Based on Semiconducting Quantum Dots
(2018)Quantum dots (QDs) are promising building block materials for many emerging energy-harvesting applications. We theoretically investigated the influences of the QD-QD (CdTe-CdSe) charge transfer rates and mechanisms on QD ... -
Theory and Simulations of Charge Transfer in Engineered Chemical Systems
(2021)Electron transfer is an essential process for life to exist and is the working principle of electronics. Fundamental knowledge of electron transfer is crucial for understanding biological processes and developing future ... -
Transformations and Photophysical Properties of Organic Molecules
(2018)In this dissertation we set out to describe the excited state properties of organic molecules as well as the inherent reactivity of organic molecules from a computational perspective. In order to compute excitation energies, ... -
Tunable Electronic Excitations in Hybrid Organic-Inorganic Materials: Ground-State and Many-Body Perturbation Approaches
(2019)Three-dimensional (3D) Hybrid Organic-Inorganic Perovskites (HOIPs) have been investigated intensively for application in photovoltaics in the last decade due to their extraordinary properties, including ease of fabrication, ... -
Understanding the Structure and Formation of Protein Crystals Using Computer Simulation and Theory
(2019)The complexity of protein-protein interactions enables proteins to self-assemble into a rich array of structures, such as virus capsids, amyloid fibers, amorphous aggregates, and protein crystals. While some of these assemblies ...
