Metals in Chemistry and Biology: Computational Chemistry Studies

Metals in Chemistry and Biology: Computational Chemistry Studies

Date: May 2007
Creator: Dinescu, Adriana
Description: Numerous enzymatic reactions are controlled by the chemistry of metallic ions. This dissertation investigates the electronic properties of three transition metal (copper, chromium, and nickel) complexes and describes modeling studies performed on glutathione synthetase. (1) Copper nitrene complexes were computationally characterized, as these complexes have yet to be experimentally isolated. (2) Multireference calculations were carried out on a symmetric C2v chromium dimer derived from the crystal structure of the [(tBu3SiO)Cr(µ-OSitBu3)]2 complex. (3) The T-shaped geometry of a three-coordinate β-diketiminate nickel(I) complex with a CO ligand was compared and contrasted with isoelectronic and isosteric copper(II) complexes. (4) Glutathione synthetase (GS), an enzyme that belongs to the ATP-grasp superfamily, catalyzes the (Mg, ATP)-dependent biosynthesis of glutathione (GSH) from γ-glutamylcysteine and glycine. The free and reactant forms of human GS (wild-type and glycine mutants) were modeled computationally by employing molecular dynamics simulations, as these currently have not been structurally characterized.
Contributing Partner: UNT Libraries
Modeling wild type and mutant glutathione synthetase.

Modeling wild type and mutant glutathione synthetase.

Access: Use of this item is restricted to the UNT Community.
Date: August 2004
Creator: Dinescu, Adriana
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 catalysis, their function was studied computationally by site-directed mutagenesis. Starting from the reported crystal structure of human GS, different conformations for the wild type and mutants were obtained using molecular dynamics technique. The key interactions between residues and ligands were detected and found to be essential for enzyme activity.
Contributing Partner: UNT Libraries
Bonding and Structure of Copper Nitrenes

Bonding and Structure of Copper Nitrenes

Date: October 4, 2008
Creator: Cundari, Thomas R., 1964- & Dinescu, Adriana
Description: Article discussing research on the bonding and structure of copper nitrenes.
Contributing Partner: UNT College of Arts and Sciences
The Role of the Glycine Triad in Human Glutathione Synthetase

The Role of the Glycine Triad in Human Glutathione Synthetase

Date: October 1, 2010
Creator: Dinescu, Adriana; Brown, Teresa R.; Barelier, Sarah; Cundari, Thomas R., 1964- & Anderson, Mary E.
Description: Article discussing the role of the glycine triad in human glutathione synthetase.
Contributing Partner: UNT College of Arts and Sciences
Function of Conserved Residues of Human Glutathione Synthetase: Implications for the ATP-grasp Enzymes

Function of Conserved Residues of Human Glutathione Synthetase: Implications for the ATP-grasp Enzymes

Date: February 27, 2004
Creator: Dinescu, Adriana; Cundari, Thomas R., 1964-; Bhansali, Vikas S.; Luo, Jia-Li & Anderson, Mary E.
Description: This article discusses human glutathione synthetase, an enzyme that belongs to the glutathione synthetase ATP-binding domain-like superfamily.
Contributing Partner: UNT College of Arts and Sciences
Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals

Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals

Date: April 29, 2005
Creator: Buda, Corneliu; Kazi, Abul B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Description: Article discussing the stability studies of transition-metal linkage isomers using quantum mechanical methods and groups 11 and 12 transition metals.
Contributing Partner: UNT College of Arts and Sciences
Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent

Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent

Date: February 23, 2006
Creator: Dinescu, Adriana; Whiteley, Clinton; Combs, Rachel R. & Cundari, Thomas R., 1964-
Description: This article discusses oxygen atom transfer energetics.
Contributing Partner: UNT College of Arts and Sciences
A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes

A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes

Date: October 5, 2005
Creator: Eckert, Nathan A.; Dinescu, Adriana; Cundari, Thomas R., 1964- & Holland, Patrick L.
Description: This article discusses a T-shaped three-coordinate nickel(l) carbonyl complex and the geometric preferences of three-coordinate d9 complexes.
Contributing Partner: UNT College of Arts and Sciences
Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Catalytic Synthesis of Arylisocyanates from Nitroaromatics. A Computational Study

Date: January 10, 2007
Creator: Kazi, Abul B.; Cundari, Thomas R., 1964-; Baba, Eduard; DeYonker, Nathan J.; Dinescu, Adriana & Spaine, Lloyd
Description: Article discussing a computational study on the catalytic synthesis of arylisocyanates from nitroaromatics.
Contributing Partner: UNT College of Arts and Sciences
The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

The Butterfly Dimer [(tBu3SiO)Cr]2 (μ-OSitBu3)2 and Its Oxidative Cleavage to (tBu3SiO)2 Cr(=N-N=CPh2)2 and (tBu3SiO)2 Cr=N(2,6-Ph2-C6H3)

Date: January 12, 2006
Creator: Sydora, Orson L.; Kuiper, David S.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Dinescu, Adriana & Cundari, Thomas R., 1964-
Description: Article discussing research on the butterfly dimer [(ᵗBu₃SiO)Cr]₂(μ-OSiᵗBu₃)₂ and its oxidative cleavage to (ᵗBu₃SiO)₂Cr(=N-N=CPh₂)₂ and (ᵗBu₃SiO)₂Cr=N(2,6-Ph₂-C₆H₃).
Contributing Partner: UNT College of Arts and Sciences
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