Solvation effects on diradicals and zwitterions: tetramethylenes and trimethylenes

Article Abstract:

A study was conducted to analyze trimethylenes and tetramethylenes in various solvents using a solution model used in the molecular orbital method SINDO1. The solute molecule was assumed to be embedded in the dielectric as a cavity. The dielectric was then polarized by the electric field of the solute molecule. Experimental results indicated the effectiveness of a valence criterion for classifying diradicals and zwitterion in the gas phase and in solution.

Molecules, Solvation, Dielectrics, Dielectric materials

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Phenoxyl, (methythio)phenoxyl, and (methylthio)cresyl radical models for the structures, vibrations, and spin properties of the cysteine-linked tyrosyl ardical in galactose oxidase

Article Abstract:

A study was conducted to analyze the role of a cysteine-linked tyrosyl radical as a redox-active subunit in the stereospecific oxidation of D-alcohols to aldehydes by galactose oxidase. Isotropic hyperfine coupling constants for (methylthio)cresyl radical were determined. Results indicated that the removal of the methylthio functionality led to a model incapable of generating critical structural, spin, and hyperfine characteristics of the species.

Alcohol, Ethanol, Oxidation-reduction reaction, Oxidation-reduction reactions, Aldehydes, Galactose

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Chemical models of genetic toggle switches

Article Abstract:

A study by mean-field analysis and stochastic simulations chemical models for genetic toggle switches formed from pairs of genes that mutually repress each other is reported. The findings indicate that the switch stability is decreased by both 'shot noise' and fluctuations in the number of proteins produced per mRNA transcript.

Science & research, Messenger RNA, Chemical models

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