By including relevant physical properties in our modeling of a surface adsorbate system we can, from first principles, correctly calculate all experimentally observed features in the vibrational spectrum of CH3CH2O– and CD3CH2O– adsorbed on Cu(100). That is, we reproduce the number of observed modes, the vibrational frequencies, and intensities of the modes including the presence/absence of binary

A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studi

To investigate the expression of cGMP-dependent protein kinase 1 (PKG1)alpha and PKG1 beta in the corpus cavernosum, and to evaluate the effect of adenoviral gene transfer of PKG1 alpha to the erectile compartment on erectile function in a rat model of diabetes. Diabetic (DM; induced by streptozotocin) male Sprague Dawley rats were transfected with adenoviruses (AdCMV beta gal or AdCMVPKG1 alpha,

We use Cholesky decomposition of the density matrix in atomic orbital basis to define a new set of occupied molecular orbital coefficients. Analysis of the resulting orbitals ("Cholesky molecular orbitals") demonstrates their localized character inherited from the sparsity of the density matrix. Comparison with the results of traditional iterative localization schemes shows minor differences with

5-Hydroxytryptamine (5-HT) has a variety of biological effects, e.g. it induces and modulates vascular smooth muscle activity. The effects are mainly mediated via a hetergenous group of 5-HT receptor subtypes. In order to elucidate the 5-HT receptor mechanisms in the human splanchnic circulation, in vitro studies were carried out on omental arteries obtained from patients undergoing abdominal surg

The nociceptive spinal reflex system performs highly precise sensorimotor transformations that require functionally specified synaptic strengths. The specification is gradually attained during early development and appears to be learning dependent. Here we determine the time course of this specification for heat-nociceptive tail withdrawal reflexes and analyze which types of primary afferents are

Aims: The roles of the diverse populations of micro-organisms responsible for biodegradation of organic matter to form methane and carbon dioxide are rudimentarily understood. To expand the knowledge on links between microbial communities and the rate limiting, hydrolytic stage of two-stage biogas production from energy crops, this study was performed. Methods and Results: The process performance.

Phase behavior of aqueous amylopectin and beta-lactoglobulin system was studied using Fourier transform infrared spectroscopy. Polysaccharide-protein mixtures were prepared at different concentrations and left for equilibration; afterwards their spectra were recorded and correlated using Partial Least Square analysis. Tertiary phase diagrams were built for the system at different equilibration tim

Conjugate addition of the imino nitrogen of 2-aminobenzothiazoles 1 to the alkyne beta-carbon atom of acetylenic acids 2 followed by ring closure gives rise to novel 2H-pyrimido[2,1-b]-benzothiazol-2-ones in good yield.

Thin chromium cantilevers with sub-100 nm thickness have been characterized by an atomic force microscope operating in contact mode. A continuous determination of the local mechanical properties at all lengths was accomplished by applying force along the length of the cantilevers. The result show a decrease of the Young's modulus as the cantilevers get thinner.

In 2000, the stream cipher SNOW was proposed. A few attacks followed, indicating certain weaknesses in the design. In this paper we propose a new version of SNOW, called SNOW 2.0. The new version of the cipher does not only appear to be more secure, but its implementation is also a bit faster in software.

Prevention of incorporation of dUTP into DNA is essential for maintenance of the genetic information. Prompt and specific removal of dUTP from the nucleotide pool, as expedited by the ubiquitous enzyme dUTPase, is therefore required for full viability in most biological systems. Conserved structural features perpetuate specificity in choice of substrate, which is crucial as hydrolysis of the struc

The photoelectron satellite structure of rubidium and cesium has been investigated following the photoionization of an nd (n= 3,4) inner-shell electron. The intensity ratios of the nd(-1) ms monopole and nd(-1) m'p conjugated satellite lines have been measured at MAX-lab by using high-resolution electron spectroscopy. For rubidium, moreover, the energy dependence of the 3d(j)6s/3d(j)5s and 3d(j)5p

Recent epidemiological data on diseases caused by beta-hemolytic streptococci belonging to Lancefield group C and G ( GCS, GGS) underline that they are an emerging threat to human health. Among various virulence factors expressed by GCS and GGS isolates from human infections, M and M-like proteins are considered important because of their anti-phagocytic activity. In addition, protein G has been i

Constitutive activation of tyrosine kinases as a consequence of chromosomal translocations, forming fusion genes, plays an important role in the development of hematologic malignancies, in particular, myeloproliferative syndromes (MPSs). In this respect, the t(9;22)(q34;q11) that results in the BCR/ABL fusion gene in chronic myeloid leukemia is one of the best-studied examples. The fibroblast grow

In this study, we evaluated the possible use of lentiviral vectors in the treatment of neuropathic pain. We chose to administer GDNF-expressing vectors because of the known beneficial effect of this trophic factor in alleviation of neuropathic pain in adult rodents. Lentiviral vectors expressing either GDNF or control, green fluorescent protein or beta-galactosidase, were injected unilaterally int

Kinetics of chlorobenzene hydrodechlorination have been measured over Ni on SiO2, Al2O3, MgO, activated carbon and graphite. A stepwise variation of E-a is analysed using the selective energy transfer model where E-a is identified as the vibrational energy associated with an excitation of the chlorobenzene out-of-plane C-H bending mode. Variation of E-a with vibrational quantum number yields a vib