Density functional study of the in-line mechanism of methanolysis of cyclic phosphate and thiophosphate esters in solution: Insight into thio effects in RNA transesterification

Article Abstract:

Density functional calculations of thio effects on the in-line mechanism of methanolysis of ethylene phosphate are presented. The models provide insight into the mechanisms of RNA transesterification thio effects and serve as a set of high-level quantum data that can be used in the design of new semiempirical quantum models for hybrid quantum mechanical/molecular mechanical simulations and linear-scaling electronic structure calculations.

Cyclic Crude and Intermediate Manufacturing, Ethylene, Quantum theory, Quantum mechanics, Structure

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Theoretical study of general base-catalyzed hydrolysis of aryl esters and implications for enzymatic reactions

Article Abstract:

The mechanism of general base-catalyzed hydrolysis of aryl esters is investigated in vacuo with density functional theory and in solutions with a polarized continuum model. The hydrolysis is found to proceed via a concerted mechanism featuring simultaneous addition and elimination steps accompanied by proton transfers, consistent with experimental evidence.

All Other Basic Organic Chemical Manufacturing, Esters, Salts & Halides NEC, Quantum chemistry, Esters

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Theoretical studies of dissociative phosporyl transfer in interconversion of phosphoenolpyruvate to phosphonopyruvate: Solvent effects, thio effects, and implications for enzymatic reactions

Article Abstract:

The uncatalyzed reaction of conversion of phosphoenolpyruvate (PEP) to phosphopyruvate (P-pyr) is investigated. Results show that due to the large negative charge carried by the system, solvation is found to drastically alter the location and energy of stationary points along the dissociative reaction pathways.

Science & research, Research, Solvation, Dissociation, Dissociation reactions, Pyruvates

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