Search results for "TRIP"
showing 10 items of 2134 documents
What monomeric nucleotide binding domains can teach us about dimeric ABC proteins
2020
The classic conceptualization of ATP binding cassette (ABC) transporter function is an ATP-dependent conformational change coupled to transport of a substrate across a biological membrane via the transmembrane domains (TMDs). The binding of two ATP molecules within the transporter's two nucleotide binding domains (NBDs) induces their dimerization. Despite retaining the ability to bind nucleotides, isolated NBDs frequently fail to dimerize. ABC proteins without a TMD, for example ABCE and ABCF, have NBDs tethered via elaborate linkers, further supporting that NBD dimerization does not readily occur for isolated NBDs. Intriguingly, even in full-length transporters, the NBD-dimerized, outward-…
Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.
2013
ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD) simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL) of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD) of Hsp70 propagates a signal to its substrate-binding domain (SBD). Unbiased MD simulations were performed for Hsp…
Ultrafast decay of the excited singlet states of thioxanthone by internal conversion and intersystem crossing.
2010
The experimental ultrafast photophysics of thioxanthone in several aprotic organic solvents at room temperature is presented, measured using femtosecond transient absorption together with high-level ab initio CASPT2 calculations of the singlet- and triplet-state manifolds in the gas phase, including computed state minima and conical intersections, transition energies, oscillator strengths, and spin-orbit coupling terms. The initially populated singlet pi pi* state is shown to decay through internal conversion and intersystem crossing processes via intermediate n pi* singlet and triplet states, respectively. Two easily accessible conical intersections explain the favorable internal conversio…
Buffer strips can pre-empt extinction debt in boreal streamside habitats
2013
Background Conservation of biological diversity and economical utilization of natural resources form an almost inevitable confrontation between the two. In practice, however, a balance between the two ought to be found, and in managed boreal forests, preservation of woodland key habitats is increasingly used strategy to safeguard biological diversity. According to the Finnish Forests Act, certain Forest Act habitat (FAH) types must be safeguarded, provided they are clearly distinguishable from their surroundings. Furthermore, once the habitat has been identified as a FAH, its special characteristics must not be altered. Both of these aspects contain ambiguities that potentially undermine th…
Control of pesticide residues by liquid chromatography-mass spectrometry to ensure food safety.
2006
Liquid chromatography-mass spectrometry (LC-MS) has become an invaluable technique for the control of pesticide residues to ensure food safety. After an introduction about the regulations that highlights its importance to meet the official requirements on analytical performance, the different mass spectrometers used in this field of research, as well as the LC-MS interfaces and the difficulties associated with quantitative LC-MS determination, are discussed. The ability to use practical data for quantifying pesticides together with the option of obtaining structural information to identify target and non-target parent compounds and metabolites are discussed. Special attention is paid to the…
2021
Recent studies on the economic dimensions of sports and physical activity in Germany have revealed that sport-related tourism is one of the important contributors to private household consumption. Due to a lack of representative and large-scale data sets, this topic has never been displayed in detail before. By using computer assisted telephone and web interviews, we collected a total data set of n=19,396 persons living in Germany. The expenditures for active sport tourism were isolated, which is understood as travelling to take part in different sporting activities. Data are provided on the overall spending of German households for sport trips, with skiing (€ 3.4 bn) and scuba diving (€ 2.…
Comparison of Hybrid Blends for Solar Cell Application
2010
In blended hybrid systems distinct micro- or nanostructured materials can be formed by phase separation. Network structures of particles or rods in a polymer matrix can be developed via self-assembly. We use this blending approach to compare active materials for application in solar cell devices. Blends were fabricated from either poly(hexylthiophene) P3HT or poly(triphenylamine) PTPA mixed with nanocrystalline TiO 2 rods. In this manner, we compare two different hole conducting polymers in their performance in photovoltaic devices, while experimental conditions are kept identical. We find that the choice of solvent and photovoltaic characterization conducted in inert atmosphere is of impor…
Structural and Electrochemical Studies of Copper(I) Complexes with Diethoxyphosphoryl-1,10-phenanthrolines
2014
Two series of copper(I) complexes with diethoxyphosphoryl-substituted 1,10-phenanthroline ligands were synthesized and characterized in the solid state and in solution. The first comprised mixed-ligand CuI complexes with phenanthroline and triphenylphosphine. The second series includes bis-chelates with two phenanthroline ligands. According to the X-ray data for the six complexes, the ditopic phenanthroline ligands exhibit bidentate coordination to the copper(I) atom through two nitrogen atoms in both series. Solution equilibria involving different phenanthroline copper(I) species were studied by 1H and 31P NMR spectroscopy, electrochemistry, and spectroelectrochemistry. The solution specia…
The miniJPAS survey: a preview of the Universe in 56 colours
2021
Full list of authors: Bonoli, S.; Marín-Franch, A.; Varela, J.; Vázquez Ramió, H.; Abramo, L. R.; Cenarro, A. J.; Dupke, R. A.; Vílchez, J. M.; Cristóbal-Hornillos, D.; González Delgado, R. M.; Hernández-Monteagudo, C.; López-Sanjuan, C.; Muniesa, D. J.; Civera, T.; Ederoclite, A.; Hernán-Caballero, A.; Marra, V.; Baqui, P. O.; Cortesi, A.; Cypriano, E. S.; Daflon, S.; de Amorim, A. L.; Díaz-García, L. A.; Diego, J. M.; Martínez-Solaeche, G.; Pérez, E.; Placco, V. M.; Prada, F.; Queiroz, C.; Alcaniz, J.; Alvarez-Candal, A.; Cepa, J.; Maroto, A. L.; Roig, F.; Siffert, B. B.; Taylor, K.; Benitez, N.; Moles, M.; Sodré, L.; Carneiro, S.; Mendes de Oliveira, C.; Abdalla, E.; Angulo, R. E.; Apari…
Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models.
2007
By exploiting the similarities between response theory and analytic derivative theory, we present a scheme for calculating frequency-dependent hyperpolarizabilities at the coupled-cluster level within the framework for analytic third derivatives. This has been implemented for arbitrary levels of coupled-cluster theory up to the full-configuration-interaction limit. An investigation of some small molecules shows that the inclusion of triple excitations is essential for an accurate description of hyperpolarizabilities.