Search results for "OPRA"
showing 10 items of 283 documents
Totally dressed SDCI calculations: An application to HF and F2
1995
A previously proposed procedure including the linked and unlinked contributions due to Triple and Quadruple excitations into a size-consistent SDCI-like model has been applied to HF and F2 single-bond systems. The procedure is a non-iterative approximation to the more general total dressing model, which is based on the intermediate Hamiltonians theory. Three basis sets have been employed: the correlation consistent cc-pVTZ basis, a similar one including 3d1f polarization functions, and another including one set of g polarization functions. Excellent agreement with experiment and high-quality calculations is obtained for both equilibrium distances and spectroscopic constants. The possibiliti…
Beta-blockers: Historical Perspective and Mechanisms of Action
2019
Beta-blockers are widely used molecules that are able to antagonize β-adrenergic receptors (ARs), which belong to the G protein-coupled receptor family and receive their stimulus from endogenous catecholamines. Upon β-AR stimulation, numerous intracellular cascades are activated, ultimately leading to cardiac contraction or vascular dilation, depending on the relevant subtype and their location. Three subtypes have been described that are differentially expressed in the body (β1-, β2- and β3-ARs), β1 being the most abundant subtype in the heart. Since their discovery, β-ARs have become an important target to fight cardiovascular disease. In fact, since their discovery by James Black in the …
The Dominance of Chronic Pain: A Phenomenological Study
2014
Background Chronic pain is not only a physical disorder, but also a complex combination of biopsychosocial symptoms affecting each other. When in chronic pain, the patient's entire body becomes a source of pain, and eventually the pain occupies the patient's mind and entire life. The aim of the present study was to examine the life experience and management of chronic pain from the patient's perspective. Methods Thirty-four participants with chronic pain were interviewed. For 21 of the participants, the duration of pain was more than five years. Most of the participants had degenerative spinal pain. The transcribed interviews were analysed using Giorgi's four-phase phenomenological method. …
The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)
1995
A detailedab initio study of the molecular structure and rotational barriers of biphenyl has been performed. First, non-dynamical correlation effects involving the π system are taken into account at the CASSCF level. These wave functions are subsequently employed as reference functions in a multiconfigurational second-order perturbation treatment (CASPT2). The performance single-reference approaches is in addition analysed. The molecular geometries of biphenyl in twisted, coplanar, and perpendicular conformations have been optimized at the CASSCF level. A rotational angle of 44.3° is predicted for the minimum energy conformer in agreement with gas-phase electron diffraction data (44.4±1.2°)…
A theoretical determination of the dissociation energy of the nitric oxide dimer
1994
Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional…
Pharmacokinetics of selective serotonin reuptake inhibitors
2000
The five selective serotonin reuptake inhibitors (SSRIs), fluoxetine, fluvoxamine, paroxetine, sertraline, and citalopram, have similar antidepressant efficacy and a similar side effect profile. They differ, however, in their pharmacokinetic properties. Under steady-state concentrations, their half-lives range between 1 and 4 days for fluoxetine (7 and 15 days for norfluoxetine) and between 21 (paroxetine) and 36 (citalopram) hr for the other SSRIs. Sertraline and citalopram show linear and fluoxetine, fluvoxamine, and paroxetine nonlinear pharmacokinetics. SSRIs underlie an extensive metabolism with high interindividual variability, whereby cytochrome P450 (CYP) isoenzymes play a major rol…
Intrahippocampal transplantation of mesenchymal stromal cells promotes neuroplasticity
2012
Multipotent mesenchymal stromal cells (MSC) secrete soluble factors that stimulate the surrounding microenvironment. Such paracrine effects might underlie the potential benefits of many stem cell therapies. We tested the hypothesis that MSC are able to enhance intrinsic cellular plasticity in the adult rat hippocampus.Rat bone marrow-derived MSC were labeled with very small superparamagnetic iron oxide particles (VSOP), which allowed for non-invasive graft localization by magnetic resonance imaging (MRI). Moreover, MSC were transduced with lentiviral vectors to express the green fluorescent protein (GFP). The effects of bilateral MSC transplantation on hippocampal cellular plasticity were a…
Thermodynamic analysis of binding between drugs and glycosaminoglycans by isothermal titration calorimetry and fluorescence spectroscopy
2007
The thermodynamics of the interaction of positively charged drug molecules with negatively charged glycosaminoglycans (GAGs) is investigated by isothermal titration calorimetry (ITC) and fluorescence spectroscopy. The drugs considered are propranolol hydrochloride, tacrine, and aminacrine, and the polymers used as model GAGs are dextran sulfate, chondroitin sulfate, and hyaluronic acid. The ITC results show that the interaction between drugs and GAGs is via direct binding and that GAGs bind to drugs at one set of sites. Large negative values of heat capacity change (DeltaC(p)) are observed upon binding of GAGs to drugs. Such negative DeltaC(p) is not expected for purely electrostatic intera…
An ab initio CI study on the rotational barrier of the allyl anion
1986
All-electron and pseudopotential non-empirical calculations have been performed on C 2v and C s (syn, anti) allyl anion conformations. Using a double-zeta valence-shell basis set within the Epstein-Nesbet definition of the unperturbed Hamiltonian, a value about 19 kcal/mol is found for the barrier to rotation of the allyl anion. This value is the theoretical value obtained with greater accuracy, and the lowest one for the rotational barrier.
LCAO-MO-SCF-Indizes chemischer Reaktionsf�higkeit und krebserregende Eigenschaft polyzyklischer Kohlenwasserstoffe
1969
Die K-L-Region-Hypothese von A. und B. Pullman wird an 41 polyzyklischen Kohlenwasserstoffen untersucht. Statische Indizes und Aktivierungsenergien verschiedener Modelle des ubergangszustandes werden fur Substitutionen und Ortho-Additionen an der reaktionsfAhigsten Bindung jedes Molekuls sowie fur Para-Additionen an den reaktionsfAhigsten Para-Atomen, die zu einem Ring oder verschiedenen Ringen gehoren, mit einem PPP-SCF-MO-π-Elektronen-Verfahren berechnet. Der Grundgedanke der Pullmanschen Hypothese behAlt in der SCF-Theorie seine Berechtigung. Eine Entscheidung uber die Art der krebsauslosenden Reaktion — Substitution, 1- oder 2-Stufen-OrthoAddition; Ausdehnung des konjugierten Systems od…