Exploitation of Catalytic Dyads by Short Peptide-Based Nanotubes for Enantioselective Covalent Catalysis

Extant enzymes with precisely arranged multiple residues in their three-dimensional binding pockets are capable of exhibiting remarkable stereoselectivity towards a racemic mixture of substrates. However, how early protein folds that possibly featured short peptide fragments facilitated enantioselective catalytic transformations important for the emergence of homochirality still remains an intriguing open question. Herein, enantioselective hydrolysis was shown by short peptide-based nanotubes that could exploit multiple solvent-exposed residues to create chiral binding grooves to covalently interact and subsequently hydrolyse one enantiomer preferentially from a racemic pool. Single or double-site chiral mutations led to opposite but diminished and even complete loss of enantioselectivities, suggesting the critical roles of the binding enthalpies from the precise localization of the active site residues, despite the short sequence lengths. This work underpins the enantioselective catalytic prowess of short peptide-based folds and argues their possible role in the emergence of homochiral chemical inventory.     

Working group report: Neutrino and astroparticle physics

This is the report of neutrino and astroparticle physics working group at WHEPP-7. Discussions and work on CP violation in long baseline neutrino experiments, ultra high energy neutrinos, supernova neutrinos and water Cerenkov detectors are discussed.     

Intermittency in the Slow Particle Emission During Hadron–Nucleus Interactions

The study of the angular distribution of slow particles during high energy hadron-nucleus interaction indicates that emission of slow particles takes place from a thermally non-equilibrated system. This evidence has come out from the presence of intermittency - a phenomenon that reveals a fractal structure and represents a self-similarity in the particle production process. Hence, this study highlights inadequacy of cascade-evaporation model and advocates the need of its refinement.     

Transverse dynamics of space charge dominated beam during bunching

In this paper we present a technique to optimize the transport parameters for transverse matching of the space charge dominated beams in the presence of bunching. The increase in the current within the specified bunch width during the transport is obtained from the disc model and is included in the optimization method. A 2D particle in cell (PIC) code is then developed to study the details transverse dynamics of the bunch taking into account the effect of longitudinal compression by reweighting the charge and mass of macroparticles. The evolution of rms beam size obtained using PIC simulation agrees well with the results obtained by solving beam envelope equation. The PIC simulation shows emittance growth during bunching induced by the space charge effect for nonuniform distribution. The growth in the emittance increases with the nonlinearity of distribution and peaks near the time focus.     

Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow

Molecular Diversity - The latest global outbreak of 2019 respiratory coronavirus disease (COVID-19) is triggered by the inception of novel coronavirus SARS-CoV2. If recent events are of any...     

Multiphoton coherent control in complex systems

Control of multiphoton transitions is demonstrated for a multilevel system by generalizing the instantaneous phase of any chirped pulse as individual terms of a Taylor series expansion. In the case of a simple two-level system, all odd terms in the series lead to population inversion while the even terms lead to self-induced transparency. The results hold for multiphoton transitions that do not have any lower-order photon resonance or any intermediate virtual state dynamics within the laser pulse width.     

Majorization for certain classes of analytic functions defined by fractional derivatives

Here we investigate a majorization problem involving starlike function of complex order belonging to a certain class defined by means of fractional derivatives. Relevant connections of the main results obtained in this paper with those given by earlier workers on the subject are also pointed out.     

Characterisation of different polymorphs of tris(8-hydroxyquinolinato)aluminium(III) using solid-state NMR and DFT calculations

Background  

Organic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq₃, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq₃ in its various isomeric and solvated forms. Solid-state nuclear magnetic resonance (NMR) is a useful tool for this which can also complement the information obtained with X-ray diffraction studies.