Phosphate esters and their hydrolysis reactions underpin many of the most important reactions in biology and have therefore been the focus of continued research.
In this thesis, a range of theoretical studies on two phosphate ester hydrolysis reactions is presented. Particular attention is paid to the role of solvent in these reactions. The first reaction studied is the hydrolysis of dimethyl phosphate. A study using density functional ... [truncated at 450 characters in length]
|Author||Walsh, Owen Anthony.;|
|Subject||Phosphamidon Ribose phosphates Solvents Research|
|Abstract||Quinone oxidoreductase 2 (NQO2) binds the prodrug tretazicar (also known as CB1954, 5-(aziridin-1-yl)-2,4-dinitrobenzamide), which exhibits a profound antitumor effect in human cancers when administered together with caricotamide. X-ray structure determination allowed for two possible orientations of the ligand. Here we describe a new NMR method, SALMON (solvent accessibility, ligand binding, and mapping of ligand orientation by NMR spectroscopy) ... [truncated at 450 characters in length]|
|Author||Ludwig, Christian; Michiels, Paul J A; Wu, Xiaoqiu; et al|
|Subject||Antineoplastic Agents Aziridines Binding Sites Ligands Magnetic Resonance Spectroscopy Models, Molecular NAD(P)H Dehydrogenase (Quinone) Prodrugs Protein Binding Solvents Water chemistry chemistry chemistry chemistry chemistry|