8,461 research outputs found
Ozone model for bonding of an O_2 to heme in oxyhemoglobin
Several rather different models of the Fe-O_2 bond in oxyhemoglobin have previously been proposed, none of which provide a satisfactory explanation of several properties. We propose a new model for the bonding of an O_2 to the Fe of myoglobin and hemoglobin and report ab initio generalized valence bond and configuration interaction calculations on FeO_2 that corroborate this model. Our model is based closely upon the bonding in ozone which recent theoretical studies have shown to be basically a biradical with a singlet state stabilized by a three-center four-electron pi bond. In this model, the facile formation and dissociation of the Fe-O_2 bond is easily rationalized since the O_2 always retains its triplet ground state character. The ozone model leads naturally to a large negative electric field gradient (in agreement with Mossbauer studies) and to z-polarized (perpendicular to the heme) charge transfer transitions. It also suggests that the 1.3 eV transition, present in HbO_2 and absent in HbCO, is due to a porphyrin-to-Fe transition, analogous to that of ferric hemoglobins (e.g., HbCN)
Co-morbidity burden in Parkinson’s disease : Comparison with controls and its influence on prognosis
Financial support This study was funded by Parkinson’s UK, the Scottish Chief Scientist Office, NHS Grampian endowments, the BMA Doris Hillier award, RS Macdonald Trust, the BUPA Foundation, and SPRING. The funders had no involvement in the study. Acknowledgements We acknowledge funding for the PINE study from Parkinson’s UK (G-0502, G-0914, G-1302), the Scottish Chief Scientist Office(CAF/12/05), the BMA Doris Hillier award, RS Macdonald Trust, the BUPA Foundation, NHS Grampian endowments and SPRING. We thank the patients and controls for their participation and the research staff who collected data and supported the study database.Peer reviewedPostprintPostprintPublisher PD
A rheological study of glass fibers in a Newtonian oil Semiannual status report, 1 Dec. 1966 - 31 May 1967
Rheological study of glass fibers in Newtonian oi
Shapes and Dynamics from the Time-Dependent Mean Field
Explaining observed properties in terms of underlying shape degrees of
freedom is a well--established prism with which to understand atomic nuclei.
Self--consistent mean--field models provide one tool to understand nuclear
shapes, and their link to other nuclear properties and observables. We present
examples of how the time--dependent extension of the mean--field approach can
be used in particular to shed light on nuclear shape properties, particularly
looking at the giant resonances built on deformed nuclear ground states, and at
dynamics in highly-deformed fission isomers. Example calculations are shown of
Si in the first case, and Pu in the latter case.Comment: 9 pages, 5 figures, to appear in proceedings of International
Workshop "Shapes and Dynamics of Atomic Nuclei: Contemporary Aspects"
(SDANCA-15), 8-10 October 2015, Sofia, Bulgari
Explicit large nuclear charge limit of electronic ground states for Li, Be, B, C, N, O, F, Ne and basic aspects of the periodic table
This paper is concerned with the Schrödinger equation for atoms and ions with to 10 electrons. In the asymptotic limit of large nuclear charge , we determine explicitly the low-lying energy levels and eigenstates. The asymptotic energies and wavefunctions are in good quantitative agreement with experimental data for positive ions, and in excellent qualitative agreement even for neutral atoms (). In particular, the predicted ground state spin and angular momentum quantum numbers ( for He, Be, Ne, for H and Li, for N, for B and F, and for C and O) agree with experiment in every case. The asymptotic Schrödinger ground states agree, up to small corrections, with the semiempirical hydrogen orbital configurations developed by Bohr, Hund, and Slater to explain the periodic table. In rare cases where our results deviate from this picture, such as the ordering of the lowest and states of the carbon isoelectronic sequence, experiment confirms our predictions and not Hund's
Cause of the charge radius isotope shift at the \emph{N}=126 shell gap
We discuss the mechanism causing the `kink' in the charge radius isotope
shift at the N=126 shell closure. The occupation of the 1 neutron
orbital is the decisive factor for reproducing the experimentally observed
kink. We investigate whether this orbital is occupied or not by different
Skyrme effective interactions as neutrons are added above the shell closure.
Our results demonstrate that several factors can cause an appreciable
occupation of the 1 neutron orbital, including the magnitude of the
spin-orbit field, and the isoscalar effective mass of the Skyrme interaction.
The symmetry energy of the effective interaction has little influence upon its
ability to reproduce the kink.Comment: 4 pages, 4 figures, to be submitted to proceedings of INPC 201
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