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open access

The evaluation, development, and application of the correlation consistent basis sets.

Description: Employing correlation consistent basis sets coupled with electronic structure methods has enabled accurate predictions of chemical properties for second- and third-row main group and transition metal molecular species. For third-row (Ga-Kr) molecules, the performance of the correlation consistent basis sets (cc-pVnZ, n=D, T, Q, 5) for computing energetic (e.g., atomization energies, ionization energies, electron and proton affinities) and structural properties using the ab initio coupled clust… more
Date: December 2006
Creator: Yockel, Scott
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries

Modeling wild type and mutant glutathione synthetase.

Description: Glutathione syntethase (GS) is an enzyme that belongs to the ATP-grasp superfamily and catalyzes the second step in the biosynthesis of glutathione. GS has been purified and sequenced from a variety of biological sources; still, its exact mechanism is not fully understood. Four highly conserved residues were identified in the binding site of human GS. Additionally, the G-loop residues that close the active site during catalysis were found to be conserved. Since these residues are important for … more
Access: Restricted to the UNT Community Members at a UNT Libraries Location.
Date: August 2004
Creator: Dinescu, Adriana
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Thermochemistry Investigations Via the Correlation Consistent Composite Approach

Description: Since the development of the correlation consistent composite approach (ccCA) in 2006, ccCA has been shown to be applicable across the periodic table, producing, on average, energetic properties (e.g., ionization potentials, electron affinities, enthalpies of formation, bond dissociation energies) within 1 kcal/mol for main group compounds. This dissertation utilizes ccCA in the investigation of several chemical systems including nitrogen-containing compounds, sulfur-containing compounds, and c… more
Date: December 2012
Creator: Jorgensen, Kameron R.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Rational Design of Metal-organic Electronic Devices: a Computational Perspective

Description: Organic and organometallic electronic materials continue to attract considerable attention among researchers due to their cost effectiveness, high flexibility, low temperature processing conditions and the continuous emergence of new semiconducting materials with tailored electronic properties. In addition, organic semiconductors can be used in a variety of important technological devices such as solar cells, field-effect transistors (FETs), flash memory, radio frequency identification (RFID) t… more
Date: December 2012
Creator: Chilukuri, Bhaskar
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Accurate and Reliable Prediction of Energetic and Spectroscopic Properties Via Electronic Structure Methods

Description: Computational chemistry has led to the greater understanding of the molecular world, from the interaction of molecules, to the composition of molecular species and materials. Of the families of computational chemistry approaches available, the main families of electronic structure methods that are capable of accurate and/or reliable predictions of energetic, structural, and spectroscopic properties are ab initio methods and density functional theory (DFT). The focus of this dissertation is to … more
Date: August 2013
Creator: Laury, Marie L.
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Computational Simulations of Cancer and Disease-Related Enzymatic Systems Using Molecular Dynamics and Combined Quantum Methods

Description: This work discusses applications of computational simulations to enzymatic systems with a particular focus on the effects of various small perturbations on cancer and disease-related systems. First, we cover the development of carbohydrate-based PET imaging ligands for Galectin-3, which is a protein overexpressed in pancreatic cancer tumors. We uncover several structural features for the ligands that can be used to improve their binding and efficacy. Second, we discuss the AlkB family of enzym… more
Date: May 2018
Creator: Walker, Alice Rachel
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
open access

Development of Novel Approaches to Earth-abundant Methane Catalysis

Description: Data management plan for the grant "Development of Novel Approaches to Earth-abundant Methane Catalysis." Research on catalytic cycles for C–H activation and functionalization of light alkanes based on the CMD (concerted metalation deprotonation) mechanism will be modeled for Earth-abundant metal dicarboxylates and related complexes. The impact of inner and outer coordination sphere effects upon catalytic cycles for light alkane functionalization will be assessed using computational chemistry t… more
Date: 2021-08-15/2024-08-14
Creator: Cundari, Thomas R., 1964-
Item Type: Refine your search to only Text
Partner: UNT College of Science

Computational Modeling of Cancer-Related Mutations in DNA Repair Enzymes Using Molecular Dynamics and Quantum Mechanics/Molecular Mechanics

Description: This dissertation details the use of computational methods to understand the effect that cancer-related mutations have on proteins that complex with nucleic acids. Firstly, we perform molecular dynamics (MD) simulations of various mutations in DNA polymerase κ (pol κ). Through an experimental collaboration, we classify the mutations as more or less active than the wild type complex, depending upon the incoming nucleotide triphosphate. From these classifications we use quantum mechanics/molecula… more
Date: May 2022
Creator: Leddin, Emmett Michael
Item Type: Refine your search to only Thesis or Dissertation
Partner: UNT Libraries
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