The six lowest lying electronic singlet states of 8-(pyrimidine-2-yl)quinolin-ol and 2-(4-nitropyrimidine-2- yl)ethenol have been studied theoretically using the complete active space self-consistent-field (CASSCF) and Møller-Plesset second-order perturbation theory (MP2) methods. Both molecules can be viewed as consisting of a frame and a crane component. As a possible mechanism for the excited-state ...

The general theory required for the calculation of analytic third energy derivatives at the coupled-cluster level of theory is presented and connected to preceding special formulations for hyperpolarizabilities and polarizability gradients. Based on our theory, we have implemented a scheme for calculating the dipole Hessian matrix in a fully analytical manner within the coupled-cluster singles and ...

Bio-inspired optimization algorithms have been successfully applied to solve many problems in engineering, science, and economics. In computer science bio-inspired optimization has different applications in different domains such as software engineering, networks, data mining, and many others. However, some applications may not be appropriate or even correct. In this paper we study this phenomenon ...

The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of 1H35Cl are CCl =−53.914 ...

A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the new model – denoted the perturbed atoms in molecules and solids model – is the concept of a perturbed atom in a complex. The basic approximation of the new model is unrestricted Hartree Fock (UHF). The UHF orbitals are localized by the Edmiston-Ruedenberg procedure. The perturbed ...

The work presented in this thesis provides an overview of molecular and structural biology projects and their related problems. The problems arises during these projects are common for most of the target proteins, with varying intensity of severity. The realization and identification of these problems and selection of their correct, best possible solution is an imperative step that might lead to ...

Recent work at the University of Tromsø has uncovered new α-substituted α- and β-aminoboron containing peptidomimetics that shows antimicrobial, antifungal and antitubercular activity in addition to kinase inhibition and promotion. As a continuation of this work a new approach for the synthesis of β-substituted β-aminoboronates has been developed. The approach involves the non-stereospecific ...

Kliniske studier viser at inntak av omega-3 fettsyrene EPA, DPA og DHA kan bidra til å forebygge hjerte- og karsykdommer, redusere inflammasjon, påvirke sentralnervesystemets funksjon positivt og bidra til en rekke andre helsegevinster. Som en konsekvens har markedet for kommersielle omega-3 produkter økt de siste tiårene. Det ble kjøpt inn 10 produkter til dette studiet. Produktene baserte seg på ...

Cold-adaptation strategies have been studied in multiple psychrophilic organisms, especially for psychrophilic enzymes. Decreased enzyme activity caused by low temperatures as well as a higher viscosity of the aqueous environment require certain adaptations to the metabolic machinery of the cell. In addition to this, low temperature has deleterious effects on the lipid bilayer of bacterial membranes ...

Colonization of host tissues is a first step taken by many pathogens during the initial stages of infection. Despite the impact of bacterial disease on wild and farmed fish, only a few direct studies have characterized bacterial factors required for colonization of fish tissues. In this study, using live-cell and confocal microscopy, rainbow trout skin epithelial cells, the main structural component ...