Structural,Computational and 3D Interaction Energy Calculations of the Compound 2-chloro-3-(1-napthyl)-5,5-dimethyl-2-cyclohexenone

Crystallography Reports - The molecular structure of 2-chloro-3-(1'-napthyl)-5,5-dimethyl-2- cyclohexenone was determined by single crystal X-ray diffraction. The compound crystallized in a...     

INFLUENCE OF THE INITIAL ROUGHNESS OF INTERFACES ON THE INSTABILITY DEVELOPMENT AFTER SHOCK-WAVE PASSAGE

Journal of Applied Mechanics and Technical Physics - Turbulent mixing at interfaces of three-layer gas systems after shock-wave passage has been studied. The influence of the initial roughness of...     

Nonlinear elastic constitutive relations of residually stressed composites with stiff curved fibres

Applied Mathematics and Mechanics - Mechanical models of residually stressed fibre-reinforced solids, which do not resist bending, have been developed in the literature. However, in some residually...     

Parallel and distributed computing for stochastic dual dynamic programming

Computational Management Science - We study different parallelization schemes for the stochastic dual dynamic programming (SDDP) algorithm. We propose a taxonomy for these parallel algorithms,...     

Bioelectrochemistry as a Field of Analysis: Historical Aspects and Current Status

Journal of Analytical Chemistry - The review considers the historical aspects of the formation and development of bioelectrochemistry and some issues of the analytical application of...     

Tandem silylation—desilylation reaction in the synthesis of N-methyl carboxamides

Russian Chemical Bulletin - The N-methylation of primary carboxamides is based on two consecutive reactions. The silylation of the corresponding carboxamides with chloro(chloromethyl)dimethylsilane...     

Supramolecular Arrangement and DFT analysis of Zinc(II) Schiff Bases: An Insight towards the Influence of Compartmental Ligands on Binding Interaction with Protein

We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol⁻¹.     

New Investigations of the Crystal Structure of Lead Germanate Pb5Ge3O11

Crystallography Reports - Perfect stoichiometric Pb5Ge3O11 single crystals have been synthesized by the flux method. Their cationic and anionic stoichiometry is confirmed by chemical analysis. The...     

On the Homogenization of an Optimal Control Problem in a Domain Perforated by Holes of Critical Size and Arbitrary Shape

Doklady Mathematics - The paper studies the asymptotic behavior of the optimal control for the Poisson type boundary value problem in a domain perforated by holes of an arbitrary shape with...