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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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- Abstracts: Monte Carlo simulation of electron thermalization distribution in liquid hydrocarbons: effects of inverse collisions and of an external electric field
- Abstracts: Influence of the percolation network geometry on electron transport in dye-sensitized titanium dioxide solar cells
- Abstracts: Optical properties of N-succinimidyl bithiophene and the effects of the binding to biomolecules: Comparison between coupled-cluster and time-dependent density functional theory calculations and experiments
- Abstracts: Probing the acetylcholinesterase inhibition of sarin: A comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity
- Abstracts: Spacer-controlled aggregation and surface morphology of a selenacarbocyanine dye on gemini monolayers. Enhanced lubricity in mixed alkanethiol monolayers