The adsorption of Sarin (GB), isopropyl methylphosphonofluoridate (C4H10FO2P), on the surface magnesium oxide was investigated at B3LYP/6-31G(d) and MP2/6-31G(d) levels theory using representative cluster models. geometry fully optimized, while fragment kept frozen. location orientation GB MgO were found in cases when is physadsorbed or chemadsorbed. results polarization electron density redistribution GB. interaction energies Sarin−magnesium corrected by BSSE energy predicted. obtained...

The adsorption of sarin (GB), isopropyl methylphosphonofluoridate (C4H10FO2P), and soman (GD), 3,3-dimethyl-2-butyl methylphosphonoflouridate (C7H16FO2P), on the octahedral tetrahedral surfaces dickite was investigated using ONIOM(B3LYP/6-31G(d,p):PM3) ONIOM(B3LYP/6-31G(d,p):HF/3-21G) methods representative cluster models. In case sheet dickite, location six hydrogen atoms outer −OH groups geometry adsorbed molecules were optimized. side layer, mineral fragment kept frozen. orientation GB GD...

A cluster approach extended to the ONIOM methodology has been applied using several density functionals and Møller–Plesset perturbation theory (MP2) simulate adsorption of selected nitrogen-containing compounds [NCCs, 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), 3-nitro-1,2,4-triazole-5-one (NTO)] on hydroxyated (100) surface α-quartz. The structural properties were calculated M06-2X functional 6-31G(d,p) basis set. M06-2X-D3, PBE-D3, MP2 methods used...

In this review we have summarized the results of our recent research on telomerase inhibitors and G-quadruplex DNA ligands.A series potential enzyme were synthesized studied.These compounds based tricyclic heteroaromatic systems (thiazolobenzimidazoles phenazines, acridones), amino-substituted cyanines natural synthetic porphyrins their metalocomplexes.A number compounds, including especially porphyrin derivatives conjugates, found to efficiently inhibit at low micromolar concentrations in...

The gas-phase selective reduction of nitrobenzene (NB) to nitrosobenzene (NSB) by iron monoxide has been for the first time studied means density functional theory (DFT) using both hybrid and pure exchange-correlation functionals. As shown at DFT levels, when interacting with NB, center donates an electron into nitro group form NB- anion radical strongly coupled FeO+. This electron-transfer characteristic NB-−FeO+ intermediate reveals itself in S2 operator expectation value that exceeds its...

Fatty acids (FA) are the main constituents of lipids and oil crop waste, considered to be a promising 2G biomass that can converted into ketenes via catalytic pyrolysis. Ketenes appraised as synthons for pharmaceutical, polymer, chemical industries. Progress in thermal conversion short- long-chain fatty requires deep understanding their interaction mechanisms with nanoscale oxide catalysts. In this work, interactions silica investigated using wide range experimental computational techniques...

We report a comprehensive quantum-chemical study on d(A)5·d(T)5 and d(G)5·d(C)5 DNA mini-helixes the Dickerson dodecamer d[CGCGAATTCGCG]. The research was performed to model evolution of spatial structure d(G)5 d(C)5 all way from vacuum water bulk. influence external factors such as presence counterions extent hydration included. Also, for comparison, limited calculations have been carried out dodecamer. has at density functional theory level using B97D3 ωB97XD exchange–correlation...

Studies of the thermochemical properties important model compound lignin-ferulic acid (FA) and its surface complexes are substantial for developing technologies catalytic pyrolysis renewable biomass into biofuels lignin-derived chemicals as well bio-oil upgrading. In this work, ferulic over alumina was studied by temperature-programmed desorption mass spectrometry (TPD MS), in situ FT-IR spectroscopy, thermogravimetric analysis, DFT calculations. We established that both carboxyl group...

Aminoacyl tRNA synthetases are enzymes that specifically attach amino acids to cognate tRNAs for use in the ribosomal stage of translation. For many aminoacyl synthetases, required level acid specificity is achieved either by specific hydrolysis misactivated aminoacyl-adenylate intermediate (pre-transfer editing) or mischarged aminoacyl-tRNA (post-transfer editing). To investigate mechanism post-transfer editing alanine prolyl-tRNA synthetase from pathogenic bacteria Enterococcus faecalis,...

New conjugate of G-quadruplex ligand, cationic tris(methylpyridinium)porphyrin, and its Zn(II) Mn(III) metal complexes with a neutral intercalating agent imidazophenazine were synthesized. The synthesis was based on the coupling carboxyalkyl derivative porphyrin N1-aminoalkylated dye. Spectral-fluorescent studies density functional quantum-chemical calculations suggest formation intramolecular between two chromophores for non-metalated hybrid zinc(II) derivative. conjugates have been found...

Caffeic acid (CA) is a phenolic, natural, biologically active compound with pronounced antioxidant and antimicrobial properties. It has great potential for use in medicine cosmetology can also be used to obtain number of other useful chemicals. Therefore, research aimed at improving the technologies removing caffeic from plant raw materials its processing relevant. In our work, we have studied complexes nanosized Al2O3, which usually various biomass conversion technologies, using FT-IR...

d-aminoacyl-tRNA-deacylase (DTD) prevents the incorporation of d-amino acids into proteins during translation by hydrolyzing ester bond between mistakenly attached amino and tRNAs. Despite extensive study this proofreading enzyme, precise catalytic mechanism remains unknown. Here, a combination biochemical computational investigations has enabled discovery new substrate-assisted d-Tyr-tRNATyr hydrolysis Thermus thermophilus DTD. Several functional elements substrate, misacylated tRNA,...

The structures and energies of guanine quartets octets in water were determined by DFT (Density Functional Theory) calculations using M06-2X functional 6-31G(d, p) basic set. Guanine vacuum found to have not only the Hoogsteen or bifurcated, but also mixed system hydrogen bonds; latter two forms are transformed into classic Hoogsteen-type structure. Four stable configurations G-octets with D4, C4 S4 symmetry formed pairs Hoogsteen, bifurcated H-bonds identified. most advantageous structure...

A density functional theory augmented by the long-range corrected hybrid ωB97XD and 6-31G(d,p) basis set has been applied to generate simplest adsorption structure models of perfluorooctanoic perfluorooctanesulphonic acids adsorbed from a water solution surfaces graphene oxide fluorinated oxide. It revealed that both hydrophilic hydrophobic sites can adsorb anions investigated acids. The results our calculations suggest preference in ability compared its counterpart.