DFT Study of the Molecular and Electronic Structure of Metal-Free Tetrabenzoporphyrin and Its Metal Complexes with Zn, Cd, Al, Ga, In.

The electronic and molecular structures of metal-free tetrabenzoporphyrin () and its complexes with zinc, cadmium, aluminum, gallium and indium were investigated by density functional theory (DFT) calculations with a def2-TZVP basis set. A geometrical structure of and was found to possess D symmetry; , and were non-planar complexes with C symmetry. The molecular structure of belonged to the point symmetry group of D.

Molecular Structure of Nickel Octamethylporphyrin-Rare Experimental Evidence of a Ruffling Effect in Gas Phase.

The structure of a free nickel (II) octamethylporphyrin (NiOMP) molecule was determined for the first time through a combined gas-phase electron diffraction (GED) and mass spectrometry (MS) experiment, as well as through quantum chemical (QC) calculations. Density functional theory (DFT) calculations do not provide an unambiguous answer about the planarity or non-planar distortion of the NiOMP skeleton. The GED refinement in such cases is non-trivial.

Influence of acetic acid on the photocatalytic activity of photosensitiser-amphiphilic polymer complexes in the oxidation reaction of tryptophan.

The effect of acetic acid on the photosensitizing activity of dimegin (DMG), chlorin e6 (Ce6), and their complexes with amphiphilic polymers-Pluronic F-127 and poly-N-vinylpyrrolidone (PVP)-in the model reaction of tryptophan photo-oxidation has been established. It was shown that the photocatalytic activity of photosensitizers (PS), which is characterized by the effective constant of the tryptophan photo-oxidation rate (k), increases by 1.4 times for DMG, while for Ce6, it decreases by 1.

Human MICAL1: Activation by the small GTPase Rab8 and small-angle X-ray scattering studies on the oligomerization state of MICAL1 and its complex with Rab8.

Human MICAL1 is a member of a recently discovered family of multidomain proteins that couple a FAD-containing monooxygenase-like domain to typical protein interaction domains. Growing evidence implicates the NADPH oxidase reaction catalyzed by the flavoprotein domain in generation of hydrogen peroxide as a second messenger in an increasing number of cell types and as a specific modulator of actin filaments stability. Several proteins of the Rab families of small GTPases are emerging as regulators of MICAL activity by binding to its C-terminal helical domain presumably shifting the equilibrium from the free - auto-inhibited - conformation to the active one.

Robo1 Forms a Compact Dimer-of-Dimers Assembly.

Roundabout (Robo) receptors provide an essential repulsive cue in neuronal development following Slit ligand binding. This important signaling pathway can also be hijacked in numerous cancers, making Slit-Robo an attractive therapeutic target. However, little is known about how Slit binding mediates Robo activation.

: a comprehensive data analysis suite for small-angle scattering from macromolecular solutions.

is a comprehensive software suite for the analysis of small-angle scattering data from dilute solutions of biological macromolecules or nanoparticles. It contains applications for primary data processing and assessment, bead modelling, and model validation, as well as methods for the analysis of flexibility and mixtures. In addition, approaches are supported that utilize information from X-ray crystallography, nuclear magnetic resonance spectroscopy or atomistic homology modelling to construct hybrid models based on the scattering data.

Total lineshape analysis of high-resolution NMR spectra powered by simulated annealing.

The novel algorithm for a total lineshape analysis of high-resolution NMR spectra has been developed. A global optimization by simulated annealing has been applied that has allowed to overcome the main trouble of common approaches which had frequently returned solutions for local minima rather than for global ones. The algorithm has been verified for the four-spin test systems ABCD, and has been successfully used for analysis of experimental NMR spectra of proline.

In vivo γ-irradiation low dose threshold for suppression of DNA double strand breaks below the spontaneous level in mouse blood and spleen cells.

There is a considerable controversy as to whether DNA damage induced by low doses and low dose rates of ionizing radiation is treated by cellular defence mechanisms in ways similar to that induced at high doses and high dose rates, and what downstream delayed effects may be caused by low doses compared to moderate and high doses. This constitutes the major challenge for the linear no-threshold model currently used for radiological risk estimates. Among the various DNA lesions induced by ionizing radiation, DNA double strand breaks (DSBs) are considered the most important due to their potential to cause cell death, mutagenesis and carcinogenesis.

Acetylsalicylic acid as a modulator of neutrophil peroxidase system.

Effect of acetylsalycilic acid (aspirin; Ron-Pulenk) on activity of mouse neutrophil peroxydase system was investigated. Using luminol-dependent chemiluminscence and cytochemical methods we demonstrated that neutrophil peroxydase system in mice receiving aspirin for 14 days is probably determined by stimulation of myeloperoxydase synthesis.

The effect of porphyrin supramolecular structure on singlet oxygen photogeneration.

This work is to show that activity of porphyrins in singlet oxygen generation (SOG) is determined not only by their molecular structure but also by supramolecular structure of porphyrin containing systems. This is demonstrated by results of studies of SOG in the gas phase by vacuum deposited tetraphenylporphyrin (TPP) layers under photoexcitation conditions. The structure of the layers was studied by atomic force microscopy (AFM), TEM in diffraction regime (TED) and by the flicker-noise spectroscopy (FNS) method.