An orally administered enzyme therapeutic for homocystinuria that suppresses homocysteine by metabolizing methionine in the gastrointestinal tract.

Classical homocystinuria (HCU) is a rare inborn error of amino acid metabolism characterized by accumulation of homocysteine, an intermediate product of methionine metabolism, leading to significant systemic toxicities, particularly within the vascular, skeletal, and ocular systems. Most patients require lifelong dietary therapy with severe restriction of natural protein to minimize methionine intake, and many patients still struggle to maintain healthy homocysteine levels. Since eliminating methionine from the diet reduces homocysteine levels, we hypothesized that an enzyme that can degrade methionine within the gastrointestinal (GI) tract could help HCU patients maintain healthy levels while easing natural protein restrictions.

Understanding trichloroethylene chemisorption to iron surfaces using density functional theory.

This research investigated the thermodynamic favorability and resulting structures for chemical adsorption of trichloroethylene (TCE) to metallic iron using periodic density functional theory (DFT). Three initial TCE positions having the plane defined by HCC atoms parallel to the iron surface resulted in formation of three different chemisorption complexes between carbon atoms in TCE and the iron surface. The Cl-bridge initial configuration with the HCC plane of TCE perpendicular to the iron surface did not result in C-Fe bond formation.

Evaluation of density functional theory methods for studying chemisorption of arsenite on ferric hydroxides.

Understanding adsorption of arsenic on ferric hydroxide surfaces is important for predicting the fate of arsenic in the environment and in designing treatment systems for removing arsenic from potable water. This research investigated the binding of arsenite to ferric hydroxide clusters using several density functional theory methods. Comparison of calculated and experimentally measured As-O and As-Fe bond distances indicated that As(III) forms both bidentate and monodentante corner-sharing complexes with Fe(III) octahedra.

Ab initio study of carbon-chlorine bond cleavage in carbon tetrachloride.

Chlorinated solvents in groundwater are known to undergo reductive dechlorination reactions with Fe(ll)-containing minerals and with corroding metals in permeable-barrier treatment systems. This research investigated the effect of the reaction energy on the reaction pathway for C-Cl bond cleavage in carbon tetrachloride (CCl4). Hartree-Fock, density functional theory, and modified complete basis set ab initio methods were used to study adiabatic electron transfer to aqueous-phase CCl4.