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.     

COMPENSATING ROLE OF SELF-EQUILIBRATED STRESS FIELDS IN CONSTRUCTING NON-SINGULAR SOLUTIONS USING A NON-EUCLIDEAN CONTINUUM MODEL FOR AN INCOMPRESSIBLE SPHERE

Journal of Applied Mechanics and Technical Physics - A self-equilibrated stress field for an incompressible sphere is constructed based on a non-Euclidean continuum model. The...     

Large Hecke eigenvalues and an Omega result for non-Saito–Kurokawa lifts

The Ramanujan Journal - We prove a result on the distribution of Hecke eigenvalues, $$\mu _F(p^r)$$ (for $$r=1,2$$ or 3) of a non-Saito–Kurokawa lift F of degree 2. As a consequence, we...     

On the Multiplicity of Eigenvalues of a Fourth-Order Differential Operator on a Graph

Differential Equations - We study the properties of eigenvalues of a boundary value problem for a fourth-order differential equation on a geometric graph modeling the elastic deformations of a...     

Experimental investigation for stability and surface properties of TiO2 and Al2O3 water-based nanofluids

Journal of Thermal Analysis and Calorimetry - Nanofluids have gained recent attention because of their potential applications in diverse engineering fields like enhancing thermal transport,...     

Modeling of Hysteretic Behavior of Soil–Water Retention Curves Using an Original Pore Network Model

Soil–water retention curve (SRWC), also called soil moisture characteristic, is used for simulation models of soil water storage or soil aggregate stability. The present study addresses the modeling of SRWC with particular attention paid to hysteresis effects of water filling and draining the pores attributed to ink-bottle effects. For that purpose, an idealized pore size distribution previously developed for predicting water sorption isotherms on cementitious materials, and which can consider the double porosity structure of soils, is used. The input data of the model are assessed only from mercury intrusion porosimetry tests (MIP) and from grain size distribution (GSD). The hysteretic behavior of SRWC is reproduced in a satisfactory way. The model can also predict the specific surface area.

     

New catalytic systems based on fluorine-containing titanium(iv) alkoxides for the synthesis of ultrahigh-molecular-weight polyethylene and olefin elastomers

The catalytic activity of the systems based on titanium(iv) alkoxides (Ti(OPrⁱ)₄, Ti(OPrⁱ)₂(OCH(CF₃)₂)₂, and Ti(OCH(CF₃)₂)₄) and mixtures of alkylaluminum chlorides (Et₂AlCl or Et₃Al₂Cl₃) with dibutylmagnesium in ethylene polymerization and ethylene copolymerization with propylene and 5-ethylidene-2-norbornene was studied. Ultrahigh-molecular-weight polyethylene with the molecular weight reaching 4.9 · 10⁶ Da was found to be formed in the homopolymerization reaction, whereas copolymerization gives ter-copolymers containing propylene (up to 35 mol.%) and 5-ethylidene-2-norbornene (4.3 mol.%) units.

     

A perimeter-based angle measure in Minkowski planes

Measuring angles in the Euclidean plane is a well-known topic, but for general normed planes there exists a variety of different concepts. These can be of a special kind, e.g. also preserving special orthogonality types. But these concepts are no angle measures in the sense of measure theory since they are not additive. This motivates us to define a new angle measure for normed planes that is in fact a measure in the sense of measure theory. Furthermore, we look at related types of rotation and reflection.     

Isolated resonances and nonlinear damping

We analyze isolated resonance curves (IRCs) in single-degree-of-freedom systems possessing nonlinear damping. Through the combination of singularity theory and the averaging method, the onset and merging of IRCs, which coincide to isola and simple bifurcation singularities, respectively, can be analytically predicted. Numerical simulations confirm the accuracy of the analytical developments. Another important finding of this paper is that we unveil a geometrical connection between the topology of the damping force and IRCs. Specifically, we demonstrate that extremas and zeros of the damping force correspond to the appearance and merging of IRCs. Considering a damping force possessing several minima and maxima confirms the general validity of the analytical result. It also evidences a very complex scenario for which different IRCs are created, co-exist and then merge together to form a super IRC which eventually merges with the main resonance peak.