Search results for "init"
showing 10 items of 6629 documents
The Low-Affinity ATP Binding Site of the Escherichia coli SecA Dimer Is Localized at the Subunit Interface
1997
The homodimeric SecA protein is the ATP-dependent force generator in the Escherichia coli precursor protein translocation cascade. SecA contains two essential nucleotide binding sites (NBSs), i.e., NBS1 and NBS2 that hind ATP with high and low affinity, respectively. The photoactivatable bifunctional cross-linking agent 3'-arylazido-8-azidoadenosine 5'-triphosphate (diN(3)ATP) was used to investigate the spatial arrangement of the nucleotide binding sites of SecA, DiN(3)ATP is an authentic ATP analogue as it supports SecA-dependent precursor protein translocation and translocation ATPase, UV-induced photo-cross-linking of the diN(3)ATP-bound SecA results in the formation of stable dimeric s…
Novel azobenzene precursors for NLO active polyuretanes: Synthesis, quantum chemical and experimental characterization
2009
Abstract For the development of electro optical active polyurethanes six new derivatives of 2-{(2-hydroxyethyl)-[4-(4-nitrophenylazo)phenyl]amino}ethanol and two of 2-{(2-hydroxyethyl)-[4-(5-nitropyridin-2-ylazo)phenyl]amino}ethanol were synthesized by azocoupling reaction. Molecular geometry, hyperpolarizability βFF and ground state dipole moment μg were acquired by RHF ab initio (6–31G∗∗) calculations using HyperChem software package. To characterize NLO performance of synthesized azo compounds second order non linear coefficients d31 and d33 were measured as function of chromophore load in guest–host films (PMMA). Eight synthesized compounds can be grouped in four similar gross formula p…
Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites
2018
This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.
Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
2020
We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO2-terminated ReO3 and ZrO2-terminated SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface band gaps at the &Gamma
Mechanistic Investigations of the BZ Reaction with Oxalic Acid Substrate. I. The Oscillatory Parameter Region and Rate Constants Measured for the Rea…
2004
This paper is the first part of a study reinvestigating the mechanism of the Belousov-Zhabotinsky (BZ) reaction of oxalic acid, which is the simplest organic substrate for a BZ oscillator. New experiments are performed to find the oscillatory region in 1 M sulfuric acid at 20 °C. The removal rate of the end product bromine by an inert gas stream is a critical parameter here: oscillations can be observed only in a window of that parameter. The “rate constant” for the physical removal of bromine is measured as a function of the gas flow rate and reactor volume; furthermore, the rate constants of three component reactions important in this system are also determined. These are oxygen atom tran…
Many-body perturbation theory calculations using the yambo code
2019
Abstract yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon i…
Spontaneous growth of 2D coordination polymers on functionalized ferromagnetic surfaces
2018
2D coordination polymers grow spontaneously on reactive surfaces due to surface oxidation. The growth process is observed in real time.
Interaction of climate change with effects of conspecific and heterospecific density on reproduction
2020
We studied the relationship between temperature and the coexistence of great tit Parus major and blue tit Cyanistes caeruleus, breeding in 75 study plots across Europe and North Africa. We expected an advance in laying date and a reduction in clutch size during warmer springs as a general response to climate warming and a delay in laying date and a reduction in clutch size during warmer winters due to density-dependent effects. As expected, as spring temperature increases laying date advances and as winter temperature increases clutch size is reduced in both species. Density of great tit affected the relationship between winter temperature and laying date in great and blue tit. Specifically…
Ko atklāj Ķīnas Ceļa un jostas iniciatīvas investīcijas? Nestriktas kopas kvalitatīvā salīdzinošā analīze
2020
Maģistra darbā “Ko atklāj Ķīnas Ceļa un jostas iniciatīvas investīcijas? Nestriktas kopas kvalitatīvā salīdzinošā analīze” tika analizēts Ķīnas Ceļa un jostas iniciatīvas (BRI) investīciju daudzums 78. Eirāzijas valstīs, lai noteiktu, kādi valstis raksturojoši faktori vai apstākļi ietekmē to vēlmi pievienoties BRI. Izvēlētajām valstīm pēc detalizētas pētnieciskās literatūras analīzes tika noteikti astoņi investīcijas veicinošie faktori (gan politiskie, gan ekonomiskie). Izvēlētie faktori tika pretnostatīti Ķīnas BRI investīciju apjomam uz vienu iedzīvotāju konkrētā valstī, lai varētu secināt, kādi valsti raksturojoši apstākļi un priekšnoteikumi veicina Ķīnas BRI investīciju plūsmu uz konkrē…
Seasonal dynamics of biomarkers in infaunal clam Macoma balthica from the Gulf of Riga (Baltic Sea)
2014
Abstract Biomarkers are often regarded as “early warning” signals of environmental pollution; however seasonal changes are mentioned as one of the most important factor that influences the activity of biomarkers. The aim of our study was to assess the importance of seasonal variation of selected contaminant biomarkers in Macoma balthica to provide background information for further environmental surveys in the Gulf of Riga. Seasonal variation of biomarkers (acetylcholinesterase (AChE), catalase (CAT), glutathione reductase (GR) and glutathione- S -transferase (GST)) was measured in infaunal clam M . balthica from the southern part of the Gulf of Riga. The majority of biomarkers (GST, CAT an…