Inadequacies of the point-dipole approximation for describing electron-nuclear interactions in paramagnetic proteins: hybrid density functional calculations and the analysis of NMR relaxation of high-spin iron(III) rubredoxin

Article Abstract:

Research was conducted to compare and predict the contribution of unpaired electrons to the relaxation times for 15N nuclei in oxidized Clostridium pasteurianum rubredoxin using high-level, all-electron, density functional measurements in conjunction with high-resolution X-ray structural data. A 104-atom model for the iron center that included all atoms shown to have strong electronic interactions with the unpaired iron electrons was constructed. Using effective distances greatly improves the correlation for a plot of experimental relaxation rates versus resonances in rubredoxin.

Research, Clostridium, Proteins, Relaxation (Nuclear physics)

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Theoretical studies of the hydroxide-catalyzed P-O cleavage reactions of neutral phosphate triesters and diesters in aqueous solution: Examination of the changes induced by H/Me substitution

Article Abstract:

A study was conducted to map out the lowest activation free-energy profiles for the alkaline hydrolysis of representative phosphate diesters and triesters including trimethyl phosphate (TMP), dimethyl 4-nitrophenyl phosphate (DMNPP), dimethyl hydrogen phosphate (DMHP) and dimethyl phosphate anion (DMP(super -)). The results with multipolar expansion (MPE) model correctly reproduce the activations of the enthalpies for phosphotriester with poor (TMP) and good (DMNPP) leaving groups.

All Other Basic Organic Chemical Manufacturing, Esters, Salts & Halides NEC, Analysis, Hydrolysis, Esters

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Hydroxyl radical and hydroxide ion in liquid water: A comparative electron density functional theory study

Article Abstract:

The OH radical recognized as highly active species, widely anticipates that the hydroxyl radical would rapidly diffuse in liquid water through a hydrogen exchange reaction. The density function theory-based ab initio molecular dynamics simulation is proven to be an invaluable tool and is perhaps the only applicable method capable of producing enough statistical data in a reasonable amount of computational time.

Water

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