Rate coefficients from quantum and quasi-classical cumulative reaction probabilities for the S(1D) + H2 reaction.

Cumulative reaction probabilities (CRPs) at various total angular momenta have been calculated for the barrierless reaction S((1)D) + H(2) → SH + H at total energies up to 1.2 eV using three different theoretical approaches: time-independent quantum mechanics (QM), quasiclassical trajectories (QCT), and statistical quasiclassical trajectories (SQCT). The calculations have been carried out on the widely used potential energy surface (PES) by Ho et al.

Mechanical properties of β-catenin revealed by single-molecule experiments.

β-catenin is a central component of the adaptor complex that links cadherins to the actin cytoskeleton in adherens junctions and thus, it is a good candidate to sense and transmit mechanical forces to trigger specific changes inside the cell. To fully understand its molecular physiology, we must first investigate its mechanical role in mechanotransduction within the cadherin system. We have studied the mechanical response of β-catenin to stretching using single-molecule force spectroscopy and molecular dynamics.

Thermal stability of Cpl-7 endolysin from the streptococcus pneumoniae bacteriophage Cp-7; cell wall-targeting of its CW_7 motifs.

Endolysins comprise a novel class of selective antibacterials refractory to develop resistances. The Cpl-7 endolysin, encoded by the Streptococcus pneumoniae bacteriophage Cp-7, consists of a catalytic module (CM) with muramidase activity and a cell wall-binding module (CWBM) made of three fully conserved CW_7 repeats essential for activity. Firstly identified in the Cpl-7 endolysin, CW_7 motifs are also present in a great variety of cell wall hydrolases encoded, among others, by human and live-stock pathogens.

Pharmacokinetics of methylprednisolone acetate after intra-articular administration and subsequent suppression of endogenous hydrocortisone secretion in exercising horses.

Objective: To determine the pharmacokinetics of methylprednisolone (MP) and the relationship between MP and hydrocortisone (HYD) concentrations in plasma and urine after intra-articular (IA) administration of 100 or 200 mg of MP acetate (MPA) to horses.

Animals: Five 3-year-old Thoroughbred mares.

Procedures: Horses exercised on a treadmill 3 times/wk during the study.

The role of capsid maturation on adenovirus priming for sequential uncoating.

Adenovirus assembly concludes with proteolytic processing of several capsid and core proteins. Immature virions containing precursor proteins lack infectivity because they cannot properly uncoat, becoming trapped in early endosomes. Structural studies have shown that precursors increase the network of interactions maintaining virion integrity.

Ab initio studies of the interaction potential for the Xe-NO(X2Π) van der Waals complex: bound states and fully quantum and quasi-classical scattering.

Adiabatic potential energy surfaces for the ground electronic state of the Xe⋅⋅⋅NO(X(2)Π) van der Waals complex have been calculated using the spin-restricted coupled cluster method with single, double, and non-iterative triple excitations (RCCSD(T)). The scalar relativistic effects present in the Xe atom were included by an effective core potential and we extended the basis with bond functions to improve the description of the dispersion interaction. It has been found that the global minimum on the A(') adiabatic surface occurs at a T-shaped geometry with γ(e) = 94° and R(e) = 7.

Common features at the start of the neurodegeneration cascade.

Amyloidogenic neurodegenerative diseases are incurable conditions with high social impact that are typically caused by specific, largely disordered proteins. However, the underlying molecular mechanism remains elusive to established techniques. A favored hypothesis postulates that a critical conformational change in the monomer (an ideal therapeutic target) in these "neurotoxic proteins" triggers the pathogenic cascade.

Theoretical study of the oxidation of histidine by singlet oxygen.

Herein we present a theoretical study of the reaction of singlet oxygen with histidine performed both in the gas phase and in aqueous solution. The potential energy surface of the reactive system was explored at the B3LYP/cc-pVTZ level of theory and the electronic energies were refined by means of single-point CCSD(T)/cc-pVTZ(-f) calculations. Solvent effects were taken into account by using a solvent continuum model (COSMO) and by adding explicit water molecules.

SPG7 mutational screening in spastic paraplegia patients supports a dominant effect for some mutations and a pathogenic role for p.A510V.

Mutations in the SPG7 gene were initially reported in patients with autosomal recessive hereditary spastic paraplegia (HSP). Recent works suggested a dominant effect for some SPG7 mutations. To characterize the SPG7 mutational spectrum in a large cohort of Spanish HSP patients, we sequenced the whole SPG7 gene in a total of 285 Spastic Paraplegia patients.

Impact of computerized physician order entry on medication errors.

Background: Information is scarce on the impact of the clinical electronic record on the frequency and severity of medication errors in acute geriatric patients.

Material And Methods: An analytical and descriptive pre-post study was conducted on the implementation of computerized provider order entry systems (CPOE), over a 6 year period. A voluntary reporting system was used to detect the medication errors using the IR2 report form of the UK National Health Service, the Global Trigger Tool and the walk rounds with the Pharmacy Service.

Influence of exercise on the distribution of technetium Tc 99m medronate following intra-articular injection in horses.

Objective: To determine the effects of exercise on the distribution and pharmacokinetics of technetium Tc 99m medronate ((99m)Tc-MDP) following intra-articular (IA) injection in horses.

Animals: 5 horses.

Procedures: 1 antebrachiocarpal joint (ACJ)/horse was assigned to the exercised group (n = 5), and the contralateral ACJ was evaluated in the nonexercised group (5) after a minimum washout period of 7 days.

Impacts on the deep-sea ecosystem by a severe coastal storm.

Major coastal storms, associated with strong winds, high waves and intensified currents, and occasionally with heavy rains and flash floods, are mostly known because of the serious damage they can cause along the shoreline and the threats they pose to navigation. However, there is a profound lack of knowledge on the deep-sea impacts of severe coastal storms. Concurrent measurements of key parameters along the coast and in the deep-sea are extremely rare.

MLH1 promoter hypermethylation in the analytical algorithm of Lynch syndrome: a cost-effectiveness study.

The analytical algorithm of Lynch syndrome (LS) is increasingly complex. BRAF V600E mutation and MLH1 promoter hypermethylation have been proposed as a screening tool for the identification of LS. The aim of this study was to assess the clinical usefulness and cost-effectiveness of both somatic alterations to improve the yield of the diagnostic algorithm of LS.

First description of natural and experimental conjugation between Mycobacteria mediated by a linear plasmid.

Background: In a previous study, we detected the presence of a Mycobacterium avium species-specific insertion sequence, IS1245, in Mycobacterium kansasii. Both species were isolated from a mixed M. avium-M.

Interactions of gemini surfactants with two model proteins: NMR, CD, and fluorescence spectroscopies.

Gemini surfactants have two polar head groups and two hydrocarbon tails. Compared with conventional surfactants, geminis have much lower (μM vs. mM) critical micelle concentrations and possess slower (ms vs.

Flow cytometry counting of bronchoalveolar lavage leukocytes with a new profile of monoclonal antibodies combination.

Background: Differential cell count in bronchoalveolar lavage (BAL) has an important role in the diagnosis of pulmonary diseases. Optical microscopy method is usually chosen to identify BAL leukocyte populations despite its technical limitations. As there are no guidelines to make this analysis by flow cytometry (FCM), we propose a new monoclonal antibodies combination for this analysis.

A search for SNCA 3' UTR variants identified SNP rs356165 as a determinant of disease risk and onset age in Parkinson's disease.

Alpha-synuclein gene (SNCA) polymorphisms have been associated with the common sporadic form of Parkinson's disease (PD). We searched for DNA variants at the SNCA 3' UTR through single strand conformation analysis and direct sequencing in a cohort of Spanish PD patients and controls. We have genotyped the rs356165 SNCA 3' UTR polymorphism in a total of 1,135 PD patients and 772 healthy controls from two Spanish cohorts (Asturias and Navarre).

Alignment of multiple complete genomes suggests that gene rearrangements may contribute towards the speciation of Mycobacteria.

To more accurately define the taxonomic relationships among species belonging to the genus Mycobacterium we have applied and compared three complete genome sequence comparison procedures to existing systems. These included a nucleotide sequence comparison including both coding and no-coding regions of the genome and two genomic-order comparisons using MAUVE and M-GCAT software to provide comparative gene synteny. These methods clearly differentiated a panel of genomes from reference mycobacterial species.

Theoretical study on the electronic excitations of a porphyrin-polypyridyl ruthenium(II) photosensitizer.

In this work, we investigated the UV-vis spectra of the [Ru(bipy)(2)(MPyTPP)Cl](+) (MPyTPP = 5-pyridyl-15,20,25-triphenylporphyrin) complex and its related species [Ru(bipy)(2)(py)Cl](+) and MPyTPP, by using time-dependent density functional theory and a set of functionals (B3LYP, M05, MPWB1K, and PBE0) in chloroform with the basis set 6-31++G(d,p) for nonmetal atoms and the pseudopotential LANL2DZ for Ru. Practically no geometrical changes are observed in the Ru environment when py ligand is replaced by MPyTPP. This replacement favors the electronic redistribution from bipy ligands to Ru, and from the metal to MPyTPP ligand, as indicated by NBO analysis.

Sewage pollution effects on mesozooplankton structure in a shallow temperate estuary.

The effects of a sewage effluent with no treatment on the mesozooplankton structure and the environmental quality were evaluated in the Bahía Blanca Estuary, during June to November 1995. The highest values of particulate organic matter, nutrients and specially phosphate, were observed in the effluent discharge zone. In addition, taxa richness, mesozooplankton abundance and Shannon diversity values were lower in the sewage discharge area compared with the less polluted area.

Characterization of BRCA1 and BRCA2 splicing variants: a collaborative report by ENIGMA consortium members.

Mutations in BRCA1 and BRCA2 predispose carriers to early onset breast and ovarian cancer. A common problem in clinical genetic testing is interpretation of variants with unknown clinical significance. The Evidence-based Network for the Interpretation of Germline Mutant Alleles (ENIGMA) consortium was initiated to evaluate and implement strategies to characterize the clinical significance of BRCA1 and BRCA2 variants.

Identification of a new complex rearrangement affecting exon 20 of BRCA1.

In this study, we present a novel complex rearrangement in the BRCA1 gene. The genomic rearrangement was identified using one of the two commercially available MLPA BRCA1 kits but was not confirmed with the other. In this report, we present the full characterization at the DNA and RNA levels of a new partial deletion of exon 20 of BRCA1.

Assessing the RNA effect of 26 DNA variants in the BRCA1 and BRCA2 genes.

Comprehensive genetic testing of the breast cancer susceptibility genes BRCA1 and BRCA2 identified approximately 16% of variants of unknown significance (VUS), a significant proportion of which could affect the correct splicing of the genes. Our aim is to establish a workflow for classifying VUS in these complex genes, the first stage of which is splicing analysis. We used a combined approach consisting of five in silico splicing prediction programs and RT-PCR analysis for a set of 26 variants not previously studied at the mRNA level and six variants that had already been studied, four of which were used as positive controls as they were found to affect the splicing of these genes and the other two were used as negative controls.