Harmonic Scale Factors of Fundamental Transitions for Dispersion-corrected Quantum Chemical Methods.

This work provides a procedure and database for obtaining the vibrational frequency scale factors that align quantum chemically computed harmonic frequencies with experimental vibrational spectroscopic data. The database comprises 441 molecules of various sizes, from diatomics to the buckminsterfullerene C. We provide scale factors for 27 dispersion-corrected methods, 24 of which are DF-Dn/B with DF=BLYP, PBE, B3LYP, PBE0, Dn=D3(BJ), D4, and B=6-31G, def2-SVP, def2-TZVP, and three of them are the 3c-family composite methods (HF-3c, PBEh-3c, and rSCAN-3c).

[Comparative Analysis of the Activity of the Polymorphic Variants of Human Uracil-DNA-Glycosylases SMUG1 and MBD4].

The human N-glycosylases SMUG1 and MBD4 catalyze the removal of uracil residues from DNA resulting from cytosine deamination or replication errors. For polymorphic variants of SMUG1 (G90C, P240H, N244S, N248Y) and the MBD4^(cat) catalytic domain (S470L, G507S, R512W, H557D), the structures of enzyme-substrate complexes were obtained by molecular dynamic simulation. It was experimentally found that the SNP variants of SMUG1, N244S and N248Y, had increased catalytic activity compared to the wild-type enzyme, probably due to the acceleration of the dissociation of the enzyme-product complex and an increase in the enzyme turnover rate.

Role of Arg243 and His239 Residues in the Recognition of Damaged Nucleotides by Human Uracil-DNA Glycosylase SMUG1.

Human uracil-DNA glycosylase SMUG1 removes uracil residues and some other noncanonical or damaged bases from DNA. Despite the functional importance of this enzyme, its X-ray structure is still unavailable. Previously, we performed homology modeling of human SMUG1 structure and suggested the roles of some amino acid residues in the recognition of damaged nucleotides and their removal from DNA.

An Assay for the Activity of Base Excision Repair Enzymes in Cellular Extracts Using Fluorescent DNA Probes.

Damaged DNA bases are removed by the base excision repair (BER) mechanism. This enzymatic process begins with the action of one of DNA glycosylases, which recognize damaged DNA bases and remove them by hydrolyzing N-glycosidic bonds with the formation of apurinic/apyrimidinic (AP) sites. Apurinic/apyrimidinic endonuclease 1 (APE1) hydrolyzes the phosphodiester bond on the 5'-side of the AP site with generation of the single-strand DNA break.

The Role of Active-Site Residues Phe98, His239, and Arg243 in DNA Binding and in the Catalysis of Human Uracil-DNA Glycosylase SMUG1.

Human SMUG1 (hSMUG1) hydrolyzes the -glycosidic bond of uracil and some uracil lesions formed in the course of epigenetic regulation. Despite the functional importance of hSMUG1 in the DNA repair pathway, the damage recognition mechanism has been elusive to date. In the present study, our objective was to build a model structure of the enzyme-DNA complex of wild-type hSMUG1 and several hSMUG1 mutants containing substitution F98W, H239A, or R243A.

Frame Registration for Motion Compensation in Imaging Photoplethysmography.

Imaging photoplethysmography (iPPG) is an emerging technology used to assess microcirculation and cardiovascular signs by collecting backscattered light from illuminated tissue using optical imaging sensors. An engineering approach is used to evaluate whether a silicone cast of a human palm might be effectively utilized to predict the results of image registration schemes for motion compensation prior to their application on live human tissue. This allows us to establish a performance baseline for each of the algorithms and to isolate performance and noise fluctuations due to the induced motion from the temporally changing physiological signs.

Smart Garment Fabrics to Enable Non-Contact Opto-Physiological Monitoring.

Imaging photoplethysmography (iPPG) is an emerging technology used to assess microcirculation and cardiovascular signs by collecting backscattered light from illuminated tissue using optical imaging sensors. The aim of this study was to study how effective smart garment fabrics could be capturing physiological signs in a non-contact mode. The present work demonstrates a feasible approach of, instead of using conventional high-power illumination sources, integrating a grid of surface-mounted light emitting diodes (LEDs) into cotton fabric to spotlight the region of interest (ROI).

The role of the N-terminal domain of human apurinic/apyrimidinic endonuclease 1, APE1, in DNA glycosylase stimulation.

Unlabelled: The base excision repair (BER) pathway consists of sequential action of DNA glycosylase and apurinic/apyrimidinic (AP) endonuclease necessary to remove a damaged base and generate a single-strand break in duplex DNA. Human multifunctional AP endonuclease 1 (APE1, a.k.

Pre-steady-state kinetic analysis of damage recognition by human single-strand selective monofunctional uracil-DNA glycosylase SMUG1.

In all organisms, DNA glycosylases initiate base excision repair pathways resulting in removal of aberrant bases from DNA. Human SMUG1 belongs to the superfamily of uracil-DNA glycosylases catalyzing the hydrolysis of the N-glycosidic bond of uridine and uridine lesions bearing oxidized groups at C5: 5-hydroxymethyluridine (5hmU), 5-formyluridine (5fU), and 5-hydroxyuridine (5hoU). An apurinic/apyrimidinic (AP) site formed as the product of an N-glycosylase reaction is tightly bound to hSMUG1, thus inhibiting the downstream action of AP-endonuclease APE1.

[Pathology diagnostics by human breath analyze].

Modern medicine experiences deficit of inexpensive rapid screening technologies despite progress in the development of diagnostic methods for various diseases. A promising approach is the analysis of exhaled air known to contain thousands of volatile organic substances whose composition differs considerably in health and disease. We isolated certain compounds that may be used as biomarkers of cardiovascular pathology (nitric oxide, carbon monoxide, pentane, isoprene, acetone).

[Direct angioplasty of the left main coronary artery with a pericardium flap].

Surgical treatment of stenosis of the left main coronary artery (LMCA) is a special problem, a number of questions of surgical strategy for this lesion still remain unsolved. The question of direct plasty dilatation of LMCA has not lost its actuality. Operations were made on 6 patients in whom direct plasty dilatation of LMCA with a flap from autopericardium was performed for local, not lengthy constriction which was located in the initial and middle part of LMCA.

[Experience with vascular biografts "KemAngioprotez" in reconstructive surgery of lower-limb major arteries].

Presented herein is the experience with the Russian-made vascular biografts "KemAngioprotez" in 149 patients suffering from atherosclerotic occlusions of the major arteries of the lower extremities and in one female patient with an injury to the superficial femoral artery. A total of 150 reconstructive operations were performed on all segments of the major arterial bed of the lower limbs. The early postoperative period was accompanied by 14 thromboses of the vascular biograft after femoropopliteal reconstruction.

[Lipidspectrum dynamics in patients with myocardial infarction undergoing hypoxic therapy in a pressure chamber].

The aim of the study was to evaluate effect of adaptation to periodic hypoxia in pressure chamber (PHPC) on the serum lipid profile in 45 patients with myocardial infarction (MI) in the period of scarring compared with physical exercises (15 patients). Adaptive therapy was shown to cause significant decrease of total cholesterol, LDLP, triglicerides, and atherogenic index. A course of PHPC resulted in a significant 6.

Molecular-dynamics simulation of amphiphilic bilayer membranes and wormlike micelles: a multi-scale modelling approach to the design of viscoelastic surfactant solutions.

Bilayer membranes and wormlike micelles have been studied using molecular-dynamics simulations. The structure of the worm is analysed in terms of radial density distribution functions, and mechanical properties such as the elastic modulus are calculated. From an analysis of the fluctuation spectra of the tensionless states, we have calculated bending rigidities.

[The identification investigation of the material evidence of biological origin after multifactorial exposure].

The possibility of investigating pieces of material evidence of biological origin after exposure to various factors is evaluated. The possibility of detecting proteins of liquid media of human organism by electrophoresis in polyacrylamide denatured gel is investigated. The method is intended for identification of biological material in a state of grave destruction.

[Effect of O-hydroxylamine on the transforming DNA from Bacillus subtilis. Correlation of chemical modifications with genetic consequences].

The action of methoxyamine (MA) on B. subtilis transforming DNA (50 degrees C, pH 4,5 and 6,0, 1 M MA) was studied. The rate of cytosine residues modification in DNA is 250 times less than in monomer (rate constants for DNA are 1,5 X 10(-1) min-1 at pH 4,5, and 2,5 X 10(-6) min-1 in the first 300 hours of treatment at pH 6,0).

[Products of laser photolysis of thymine and their transformation in chemical hydrolysis of polynucleotides to the bases].

Some main products of laser photolysis and gamma-radiolysis of thymine were shown to undergo subsequent transformations during DNA hydrolysis by formic acid to the bases. The method has been developed for the quantitative determination of the character and the degree of thymine transformations under the effect of laser- and gamma-radiations with a reference to the end-products of the irradiated thymine hydrolysis.

[Radioisotope diagnosis of kidney function in diabetes mellitus].

The results of the radioisotopic methods of the renal function study in 102 patients suffering from diabetes mellitus are presented. Age, type of the disease, its duration, and the therapy instituted were taken in consideration. Depending on the disturbances the patients were distributed in four groups.