Excitation functions of the analyzing power in elastic proton-proton scattering from 0.45 to 2.5 GeV

Excitation functions A_N(p_lab,_c.m.) of the analyzing power in elastic proton-proton scattering have been measured in an internal target experiment at the Cooler Synchrotron COSY with an unpolarized proton beam and a polarized atomic hydrogen target. Data were taken continuously during the acceleration and deceleration for proton kinetic energies T_lab (momenta p_lab) between 0.45 and 2.5 GeV (1.0 and 3.3 GeV/c) and scattering angles 30 ^° _c.m. 90^°. The results provide excitation functions and angular distributions of high precision and internal consistency. The data can be used as calibration standard between 0.45 and 2.5 GeV. They have significant impact on phase shift solutions, in particular on the spin triplet phase shifts between 1.0 and 1.8 GeV.     

Spin Effects in Two Quark System and Mixed States

Based on the numeric solution of a system of coupled channels for vector mesons (S-and D-waves mixing)and for tensor mesons (P- and F- waves mixing) mass spectrum and wave functions of a family of vector mesons q in triplet states a e obtained. The calculations are performed using a well-known Cornell potential with a mixed Lorentz- structure of the confinement term. The spin-dependent part of the potential is taken from the Breit-Fermi approach.The effect of irregular terms of the potential is considered within the framework of the perturbation theory and/or of the configuration interaction approach, modified for a system of coupled equations. It is shown that even a small integral contribution of the D-wave to the total wave function of q system is very impotant for the calculation of certain characteristics of the meson states.     

The nucleon-nucleon potential beyond the static approximation

We point out that, due to the use of static nucleon propagators in Heavy-Baryon Chiral Perturbation Theory (HBχPT), the current calculations of the nucleon-nucleon potential miss certain contributions starting at two loops. These contributions give rise to contact interactions, which are both parametrically and numerically more important than the so-called NNLO potentials. They show a peculiar dependence on the light-quark masses, which should be taken into account when performing chiral extrapolations of lattice data. However, they do not appear to have an impact on phenomenology since they can be absorbed into redefinitions of unknown parameters which are usually fitted to data.     

Precision measurement of vector and tensor analyzing powers in elastic deuteron-proton scattering

High-precision vector and tensor analyzing powers of elastic deuteron-proton ( d + p) scattering have been measured at intermediate energies to investigate effects of three-nucleon forces. Angular distributions in the range of 70^°-120^° in the center-of mass frame for incident-deuteron energies E _d ^lab = 130 and 180 MeV were obtained using the RIKEN facility. The beam polarization was unambiguously determined by measuring the ^12C (d, α)^10B(2⁺) reaction at 0^°. Results of the measurements are compared with state-of-the-art three-nucleon calculations. The present modeling of nucleon-nucleon forces and its extension to the three-nucleon system is not sufficient to describe the high-precision data consistently and requires, therefore, further investigation.     

Correlations in hypernuclear matter

We investigate short-range correlations in nuclear and hypernuclear matter. Self-energies due to short-range correlations and their influence on the nucleon and Λ -hyperon spectral functions are described in an approach accounting for a realistic treatment of mean-field dynamics and a self-consistently derived quasi-particle interaction. Landau-Migdal theory is used to derived the short-range interaction from a phenomenological Skyrme energy density functional, subtracting the long-range pionic contributions to the nucleonic spectral functions. We discuss our results for different hyperon-baryon ratios to show the influence of strangeness on the correlations in hypernuclear matter.     

Electrostatic interaction effect for human DNA separation with functionalized mesoporous silicas

This work describes the development of highly efficient human DNA separation with functionalized mesoporous silica (FMS) materials. To demonstrate the electrostatic interaction effect between the target DNA molecules and FMS, three aminofunctionality types comprised of a mono-, a di-, and a tri-amine functional group were introduced on the inner surfaces of mesoporous silica particles. Systematic characterization of the synthesized materials was achieved by solid-state ²⁹Si and ¹³C-NMR techniques, BET, FT-IR, and XPS. The DNA separation efficiency was explored via the function of the amino-group number, the amount used, and the added NaCl concentration. The DNA adsorption yields were high in terms of the use of triaminofunctionalized FMS at the 10 ng/L level, and the DNA desorption efficiency showed the optimum level at over 3.0 M NaCl concentration. The use of FMS in a DNA separation process provides numerous advantages over the conventional silica-based process.     

Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations

Boldo (Peumus boldus Mol.), a Chilean tree traditionally employed in folk medicine and recognized as a herbal remedy in a number of pharmacopoeias, mainly for the treatment of liver ailment, has recently been the subject of increasing attention. Boldine, in particular, the major and most characteristic alkaloid constituent of this plant species, now emerges as its most interesting active principle from the pharmacological viewpoint.In the present work the structural and spectral characteristics of boldine have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP with complete relaxation in the potential energy surface using 6-311G(d,p) basis set. A complete vibrational assignment is provided for the observed Raman and infrared spectra of boldine molecule.     

The Effect of Pulling and Twisting Forces on Chameleon Sequence Peptides**

Chameleon sequences are amino acid sequences found in several distinct configurations in experiment. They challenge our understanding of the link between sequence and structure, and provide insight into structural competition in proteins. Here, we study the energy landscapes for three such sequences, and interrogate how pulling and twisting forces impact the available structural ensembles. Chameleon sequences do not necessarily exhibit multiple structural ensembles on a multifunnel energy landscape when we consider them in isolation. The application of even small forces leads to drastic changes in the energy landscapes. For pulling forces, we observe transitions from helical to extended structures in a very small span of forces. For twisting forces, the picture is much more complex, and highly dependent on the magnitude and handedness of the applied force as well as the reference angle for the twist. Depending on these parameters, more complex and more simplistic energy landscapes are observed alongside more and less diverse structural ensembles. The impact of even small forces is significant, confirming their likely role in folding events. In addition, small forces exerted by the remaining scaffold of a protein may be sufficient to lead to the adoption of a specific structural ensemble by a chameleon sequence.     

Molecular modeling, theoretical calculations and property evaluation of three muscarinic agonists. X-ray structures of LU 25-109 and WAL 2014

LU 25-109 (II) and WAL 2014 (talsaclidine, III) are two M1 muscarinic agonists chemically related to the natural substance arecoline (I). All these compounds have beneficial effects on memory and cognition in animals and humans, and they have been proposed in the treatment of Alzheimer's disease, but only III will likely find a place in therapy. In this work we have investigated the solid state structures of II and III, and the X-ray structures of the two molecules and of the parent compound I have been used to input a series of computational chemistry efforts.

In particular, the X-ray geometries have been manipulated to model 20 molecular structures (1–20) which have been submitted to ab initio, semiempirical quantum mechanics and molecular mechanics calculations. The conformational space accessible to the 20 structures has been assessed by means of potential energy maps. The reactivities of 1–20 have been estimated by examining at the graphics terminal the composition and the extension of the frontier orbitals (HOMOs and LUMOs) and of the molecular electrostatic potential. The information obtained has been interpreted to explain the different degrees of activity shown by I–III. Our data indicate that III has better in vivo activity for its intermediate size, less polar surface, conformational rigidity and orientation of reactive domains.     

Geometry and Forces in Relativistic and Pre-Relativistic Theories

It has been shown elsewhere that in the case of relativistic theories, there exists a local differential-topological criterion which distinguishes sharply between geometry and forces. This criterion is also epistemologically effective. In this paper, we explain why this local criterion fails in the pre-relativistic context. The principal reason for the difference is that the causal structure is determined by a quadratic function of 3-velocity in the relativistic case and by a linear function of 3-velocity in the pre-relativistic case.