Search results for " potential"
showing 10 items of 2713 documents
Vibronic structure in triatomic molecules : The hydrocarbon flame bands of the formyl radical (HCO). A theoretical study
1998
A theoretical study of the vibrational structure of the math 2A′ ground and math 2A′ excited states of the formyl radical, HCO, and its deuterated form, DCO, has been performed. The potential energy surfaces have been computed by means of a multiconfigurational perturbative method, CASPT2. The computed geometries and the harmonic and anharmonic frequencies are successfully compared to the available experimental information. The vibrational intensities of the transition math 2A′↔math 2A′ have been computed both for absorption and emission. The results lead to accurate determinations of several structural parameters and some reassignments of the vibrational transitions of the so-called hydroc…
Ion size effects on the current efficiency of narrow charged pores
2001
Abstract The effects of ion size on the current efficiency (CE) of charged membranes with narrow pores are studied theoretically. The CE is a measure of the membrane permselectivity defined as the ratio between the counterion flux and the sum of the counterion and coion fluxes when an electric potential difference is applied between the two solutions bathing the membrane. It is studied here as a function of two relevant experimental parameters: the ratio between the ionic radius and the pore radius, and the ratio between the external salt concentration and the membrane fixed charge concentration. The ratio of the CE values corresponding to the point and finite size ions is also calculated a…
Membrane oligo- and polysialic acids
2011
AbstractPolysialic acid (polySia) and oligosialic acid (oligoSia) chains are linear polysaccharides composed of sialic acid monomers. The majority of biological poly/oligoSia chains are bound to membranes. There is a large diversity of membrane poly/oligoSia in terms of chain length, occurrence, biological function, and the mode of membrane attachment. Poly/oligoSia can be anchored to a membrane via a phospholipid (polySia in bacteria), a glycosphingolipid (oligoSia in gangliosides), an integral membrane glycoprotein, or a glycoprotein attached to a membrane via glycosylphosphatidylinositol. In eukaryotic cells, the attachment of a poly/oligoSia chain to the membrane anchor is usually throu…
Entropy theory and glass transition: A test by Monte Carlo simulation
1997
This article reviews the results of a test of the Gibbs-DiMarzio theory by Monte Carlo Simulation. The simulation employed the bond-fluctuation model on a simple cubic lattice. This model incorporates two kinds of interactions: the excluded volume interaction among all monomers of the melt and an internal energy of the chains, which favors large bonds and makes the chains stiffen with decreasing temperature. The stiffening of the chains leads to an increase of their volume requirements, which competes with the packing constraints at low temperatures. This competition strongly slows down the structural relaxation of the melt and induces the glassy behavior. The model therefore takes into acc…
Dispersion of titanate nanotubes for nanomedicine: comparison of PEI and PEG nanohybrids.
2014
In the present study, we report the dispersion of titanate nanotubes (TiONts) via polymer grafting (PolyEthylene Glycol, PEG) or polymer adsorption (polyethylene imine, PEI) where different TiONts/polymer ratios have been investigated. The TiONts/PEI and TiONts/PEG nanohybrids were characterized by scanning and transmission electron microscopy as well as by zeta potential measurements in order to determine both their dispersion state and stability in water (at different pH for zetametry). The nature of the chemical bonds at the surface of these nanohybrids was investigated by Fourier-transformed infrared (FTIR) spectroscopy while the grafting densities of PEG on the nanotubes were quantifie…
Inhibitory Action of Glufosinate on Photosynthesis
1993
Glufosinate (phosphinothricin) irreversibly blocks the glutamine synthetase which subsequently gives rise to an accumulation of ammonium and to a strong decrease in some amino acids, especially glutamine and glutamate. Under atmospheric conditions (400 ppm CO2, 21% O2) glufosinate causes a rapid inhibition of photosynthesis, too. H ow ever, under non-photo respiratory conditions (1000 ppm CO2, 2% O2) only a slight inhibition of photosynthesis occurs with glufosinate. Since under both conditions an accumulation of ammonium occurs, it is concluded that inhibition of photosynthesis is not induced by the higher concentrations of ammonium. The results rather suggest that the absence of amino don…
Advanced descriptors for long-range noncovalent interactions between SARS-CoV-2 spikes and polymer surfaces.
2021
The recent pandemic triggered numerous societal efforts aimed to control and limit the spread of SARS-CoV-2. One of these aspects is related on how the virion interacts with inanimate surfaces, which might be the source of secondary infection. Although recent works address the adsorption of the spike protein on surfaces, there is no information concerning the long-range interactions between spike and surfaces, experimented by the virion when is dispersed in the droplet before its possible adsorption. Some descriptors, namely the interaction potentials per single protein and global potentials, were calculated in this work. These descriptors, evaluated for the closed and open states of the sp…
Studien zum Vorgang der Wasserstoffübertragung, 52. Zur Kenntnis der elektroreduktiven Spaltung der N - N-Bindung
1978
Am Beispiel von 35 Hydrazinderivaten wird die elektroreduktive Spaltung polarographisch und praparativ untersucht. Es wurde gefunden: 1) Beim mono-, tri- und tetrabenzoylierten Hydrazin 9, 11 bzw. 12 verschiebt sich das Potential proportional der Anzahl der Benzoylgruppen nach positiveren Werten. Beim symmetrischen 1,2-Dibenzoylhydrazin (10) wird das Halbstufenpotential E1/2 — bedingt durch H-Verbruckung und mesomere Stabilisierung — stark nach negativen Werten verschoben. — 2) Bei den cyclischen Hydrazinderivaten 14–16 werden die E1/2-Werte sowohl in Abhangigkeit von der Ringspaltung als auch durch cis-Fixierung der Benzoylgruppen noch zusatzlich nach positiveren Werten verlagert. — 3) Ube…
Acetylcholine At Motor Nerves: Storage, Release, and Presynaptic Modulati On By Autoreceptors and Adrenoceptors
1992
Publisher Summary This chapter focuses on the modulation of acetylcholine release from the motor endplate by presynaptic receptors. An individual neuron can regulate its function, the release of transmitters or modulators, through the activation of local feedback loops. After escaping the neuronal membrane and entering the synaptic cleft (or extracellular space), the transmitter activates both the receptors localized at the endorgan (postsynaptic receptors) and the receptors localized at the nerve terminal within its diffusion radius (so-called presynaptic or neuronal receptors). Stimulation of presynaptic receptors triggers the generation of intracellular signals that modify ion channels o…
Surface modification of graphite+polymer composite and ITO electrodes by Nafion®+cupromeronic phthalocyanine films
1999
Abstract The surface of indium tin oxide (ITO) and graphite+polymer composite electrodes can be modified by Nafion ® films containing a little amount of dispersed electroactive substances, such as phthalocyanines. This procedure allows the recovery of electroanalytical information on the electroactive deposited substance. The preparation methods for these types of modified electrodes are discussed from the voltammetric results obtained in this work. The Nafion ® net acts as a permeable membrane to the hydrogen ions. Furthermore, the presence of methylviologen within the Nafion ® film makes the electron transport throughout this membrane easy.