Coupled cluster

The document will be structured as follows: In Chapter 2 outline the methodology, discussing the computational techniques used to evaluate the interaction energies and evaluating the construction of the TT and D3(BJ) correction terms. Chapter 3 attempts to establish a foundational understanding of how these methods model vdW interactions by evaluating the performance of the corrected and uncorrected HF and DFT methods in comparison with CCSD(T) energies for a selection of inert gas dimers, and simple molecule-molecule interactions.

63p runthenight04 02-02-2023 9 2   Download

The Na+-translocating NADH:quinone oxidoreductase (Na+-NQR) from Vibrio alginolyticus was inactivated by reactive oxygen species. Highest Na+-NQR activity was observed in anaerobically prepared membranes that exhibited 1 : 1 coupling of NADH oxidation and Q reduction activities (1.6 UÆmg)1). Optical and EPR spectroscopy documented the presence of b-type cytochromes, a [2Fe)2S] cluster and an organic radical signal in anaerobically pre- pared membranes from V. alginolyticus.

6p research12 01-06-2013 46 4   Download

A recent study implicated a role forPlasmodium falciparumarginase in the systemic depletion of arginine levels, which in turn has been associated with human cerebral malaria pathogenesis. Arginase (EC 3.5.3.1) is a multimeric metallo-protein that catalyses the hydrolysis of arginine to ornithine and urea by means of a binuclear spin-coupled Mn 2+ cluster in the active site. A previous report indicated thatP.

14p viettel02 22-02-2013 32 3   Download

Amongst a wide variety of different biochemical reactions in cellular car-bon metabolism, thiamin diphosphate-dependent enzymes catalyze the oxi-dative decarboxylation of 2-keto acids. This type of reaction typically involves redox coupled acyl transfer to CoA or phosphate and is mediated by additional cofactors, such as flavins, iron-sulfur clusters or lipoamide swinging arms, which transmit the reducing equivalents that arise during keto acid oxidation to a final electron acceptor.

15p viettel02 22-02-2013 48 4   Download

Clinical Presentation Molar pregnancies are generally associated with first-trimester bleeding and excessive uterine size. About 45% of patients have ovarian theca-lutein cysts present on ultrasound. The β-hCG levels are generally markedly elevated. Fetal parts and heart sounds are not present. The diagnosis is generally made by the passage of grapelike clusters from the uterus, but ultrasound demonstration of the hydropic mole can be diagnostic. Patients suspected of a molar pregnancy require a chest film, careful pelvic examinations, and weekly serial monitoring of β-hCG levels.

7p konheokonmummim 03-12-2010 88 7   Download