Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach.

This report provides detailed insights into the interaction of fifty monoclonal antibodies with two recent Omicron variants, BA1 and BA2. It has been observed that numerous mutations in the receptor binding domain (RBD) result in significant structural changes in Omicron, enhancing its ability to mediate viral infections compared to other variants of concern. The following antibodies, namely JX3S304, 7KMG, 7CH4, 7BELCOVOX45, 7CDJ, 7C01, 7JX3S2H14, 6XCA, 7CDI, 7JMO, 7B3O, 6ZER, 6XC7CR3022, JX3S309, 6XC7CC123, 7CM4, 7KMI, 7L7EAZD8895, exhibit a superior binding affinity towards the Spike when compared to the reference CR3022.

Insights on the structural characteristics and molecular dynamic studies of methyl vanillin Schiff base bio-compounds.

A new crystalline form of Schiff base, -cyclohexyl-1-(3,4-dimethoxyphenyl)methanimine (CHADMB) was obtained from methanolic solution of cylohexylamine and (methylvanillin) 3,4dimethoxybenzaldehyde. Single crystal X-ray diffraction study reveals that the compound crystallized in monoclinic crystal system with space group having four molecules per unit cell ( = 4). Hirshfeld surface (HS) analysis and 2D fingerprint plots reveals that weak non-covalent interactions are responsible for crystal packing.

Insights on the interaction of SARS-CoV-2 variant B.1.617.2 with antibody CR3022 and analysis of antibody resistance.

Background: The existence of mutated Delta (B.1.617.

Transformation of Metallic Ti to TiH Phase in the Ti/MgH Composite and Its Influence on the Hydrogen Storage Behavior of MgH.

The current work explores the in-situ formation of TiH additive in a Ti/MgH nanocomposite system. Mild mechanical milling leaves Ti chemically unchanged, while formation of stable TiH occurs upon strong mechanical milling. TiH further transforms to TiH upon recycling the powder (dehydrogenation and subsequent hydrogenation) and lowers the activation energy of MgH to 89.

Quantification of Thermodynamic Hydridicity of Hydride Complexes of Mn, Re, Mo, and W Using the Molecular Electrostatic Potential.

The molecular electrostatic potential (MESP) at the hydride nucleus, V, is proposed as a powerful measure of the hydride donor ability (hydridicity) of metal hydride complexes. V values have been determined for several group VI and group VII octahedral metal hydride complexes of Mo, W, Mn, and Re at the B3LYP level of DFT. Further, the hydridicity, defined by the thermodynamic parameter ΔG° is determined for all of these complexes using a thermodynamic cycle that describes hydride abstraction reactions by HO ions.

Subjective symptoms of carpal tunnel syndrome correlate more with psychological factors than electrophysiological severity.

Aim: Carpal tunnel syndrome (CTS) is the most common entrapment neuropathy and is one of the most common requests for electrodiagnosis. We aimed to note the relationship of subjective symptom severity of CTS, with objective electrophysiological severity and psychological status of patients.

Patients And Methods: One hundred and forty-four consecutive patients of CTS referred to neurophysiology laboratory of a tertiary care hospital over 1 year were prospectively studied.

Pincer Ligand Modifications To Tune the Activation Barrier for H2 Elimination in Water Splitting Milstein Catalyst.

Modifications on the ligand environment of Milstein ruthenium(II) pincer hydride catalysts have been proposed to fine-tune the activation free energy, ΔG(⧧) for the key step of H2 elimination in the water splitting reaction. This study conducted at the B3LYP level of density functional theory including the solvation effect reveals that changing the bulky t-butyl group at the P-arm of the pincer ligand by methyl or ethyl group can reduce the ΔG(⧧) by a substantial margin, ∼ 10 kcal/mol. The reduction in the steric effect of the pincer ligand causes exothermic association of the water molecule to the metal center and leads to significant stabilization of all the subsequent reaction intermediates and the transition state compared to those of the original Milstein catalyst that promotes endothermic association of the water molecule.

Designing metal hydride complexes for water splitting reactions: a molecular electrostatic potential approach.

The hydridic character of octahedral metal hydride complexes of groups VI, VII and VIII has been systematically studied using molecular electrostatic potential (MESP) topography. The absolute minimum of MESP at the hydride ligand (Vmin) and the MESP value at the hydride nucleus (VH) are found to be very good measures of the hydridic character of the hydride ligand. The increasing/decreasing electron donating feature of the ligand environment is clearly reflected in the increasing/decreasing negative character of Vmin and VH.

DFT study on the mechanism of water-assisted dihydrogen elimination in group 6 octahedral metal hydride complexes.

The reaction of water with octahedral bis-, tris- and tetrakis-(phosphine)tungsten, (phosphine)molybdenum and (phosphine)chromium complexes has been studied using B3LYP/def2-TZVPP level of DFT to elucidate dissociative, associative and hydride migratory insertion mechanisms for hydrogen elimination. In the dissociative mechanism, phosphine dissociation requires 19.3-28.