Search results for "OMOP"

Hole burning and pressure phenomena in chromoproteins

1993

Abstract We investigated the behavior of spectral holes under pressure at various frequencies within the inhomogeneous band for two proteins, namely myoglobin and horseradish peroxidase. In order to achieve narrow bandwidth hole burning, the heme chromophore was replaced by protoporphyrin IX and mesoporphyrin IX, respectively. In myoglobin, we found that the pressure induced shift of the holes varied in a strongly non-linear fashion, when the burn-frequency was tuned across the absorption band. In horseradish peroxidase the pressure shift was linear with burn-frequency but changed in a dramatic fashion upon complex formation with a substrate molecule. These observations are interpreted with…

Children and adolescents of homoparental family:psychosexual and psychiatric appraisal.

2009

Homoparentalités. NVL

2014

Metal complex-DNA binding: Insights from molecular dynamics and DFT/MM calculations.

2012

Molecular dynamics (MD) simulations, followed by density functional theory/molecular mechanics (DFT/MM) calculations, provided a detailed structure of the binding site between the cationic metallointercalator (dipyrido [3,2-a:2',3'-c]phenazine)(glycinato)copper(II), [Cu(gly)(dppz)](+), and the two dodeca-deoxynucleotide duplexes [dodeca(dG-dC)]2 and [dodeca(dA-dT)]2. Three simultaneous DNA binding types were detected in the fully optimized DFT/MM structures: 1) metal coordination through exocyclic oxygen atoms of nitrogen bases; 2) intercalation of the dppz chromophore between stacked Watson-Crick AT-AT and GC-GC bases; and 3) hydrogen bonding between the glycinato ligand and amine groups o…

New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety

2016

A series of new N-arylated ferrocenepyrazole structures, carrying different donor or acceptor substituents in the para position of the aryl ring, has been synthesized by the Chan-Lam cross-coupling reaction. The nonplanar geometric molecular structure of some of these chromophores together with their crystal packing was determined by X-ray diffraction, and the HOMO and LUMO energy levels were evaluated by electrochemical and optical measurements and by density functional theoretical (DFT) calculations. By the investigation of solvent effects and time-dependent DFT (TD-DFT) calculations, the intense electronic absorption band around 270-310 nm was confirmed to be an internal-chargetransfer (…

Fuzzy Concepts in Small Worlds and the Identification of Leaders in Social Networks

2014

In the study of the Social Networks, the Small World phenomenon appears frequently. We apply some techniques of graph theory and fuzzy sets to characterize the Small World features as well as the existence of the figure of leader in Social Networks. These techniques help to the conceptual formalization in relational networks analysis, by transforming linguistic and human-focused manner concepts related to social networks in some formal representation. These techniques are also applied when the similarity among nodes wants to be measured in order to study the current homophily present in a Network.

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

2015

Indole is a chromophore present in many different molecules of biological interest, such as the essential amino acid tryptophan and the neurotransmitter serotonin. On the basis of CASPT2//CASSCF quantum chemical calculations, the photophysical properties of the system after UV irradiation have been studied through the exploration of the potential energy hypersurfaces of the singlet and triplet low-lying valence excited states. In contrast to previous studies, the present work has been carried out without imposing any restriction to the geometry of the molecule (C1 symmetry) and by performing minimum energy path calculations, which is the only instrument able to provide the lowest-energy evo…

Spectroscopic and theoretical study of push-pull chromophores containing thiophene-based quinonoid structures as electron spacers

2003

Donor−acceptor chromophores containing three different types of thiophene-based electron spacers and the same donor (1,3-dithiol-2-ylidene) and acceptor (dicyanomethylene) end groups have been investigated by infrared and vis-near-IR absorption spectroscopies with the aim of elucidating the ability of the heteroquinonoid spacers as electron transmitters. Density functional theory calculations have been carried out, both within the standard and the time-dependent formalisms, to assign the most relevant electronic and infrared features of these chromophores and to assess useful information about their molecular structures. Both theoretical calculations and vibrational spectra demonstrate the …

Ground- and Excited-State Properties of Iron(II) Complexes Linked to Organic Chromophores

2020

Two new bichromophoric complexes, [Fe(bim-ant)2]2+ and [Fe(bim-pyr)2]2+ ([H2-bim]2+ = 1,1′-(pyridine-2,6-diyl)bis(3-methyl-1H-imidazol-3-ium); ant = 9-anthracenyl; pyr = 1-pyrenyl), are investigate...

Anchor‐Functionalized Push‐Pull‐Substituted Bis(tridentate) Ruthenium(II) Polypyridine Chromophores: Photostability and Evaluation as Photosensitizers

2014

Stable push-pull substituted heteroleptic bis(tridentate) ruthenium(II) polypyridine complexes with COOH or 2,2′-bipyridine anchor groups have been prepared and characterized by 1H, 13C and 15N NMR 1D and 2D spectroscopy, infrared spectroscopy, elemental analysis, high-resolution ESI mass spectrometry, electrochemistry, UV/Vis absorption spectroscopy, luminescence spectroscopy, and density functional calculations. The complexes feature a pronounced electronic directionality and high absorption wavelengths up to λmax = 544 nm extending to 720 nm as a result of favorable push-pull substitutions. A remarkable photostability in the presence of water and coordinating ions (I–) was discovered for…