Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2

Molecular Diversity - Several existing drugs have gained initial consideration due to their therapeutic characteristics against COVID-19 (Corona Virus Disease 2019). Hydroxychloroquine (HCQ) was...     

Second order duality for nondifferentiable multiobjective programming problem involving (F, α, ρ, d)-V-type I functions

In this paper, new classes of second order (F, α, ρ, d)-V-type I functions for a nondifferentiable multiobjective programming problem are introduced. Furthermore, second order Mangasarian type and general Mond-Weir type duals problems are formulated for a nondifferentiable multiobjective programming problem. Weak strong and strict converse duality theorems are studied in both cases assuming the involved functions to be second order (F, α, ρ, d)-V-type I.     

Characteristic of microstructured optical fibers: an analytical approach

We have recently developed a simple analytical model to study propagation characteristics of microstructured optical fibers (MOFs). We have used this model to study splice losses between two MOFs and also between an MOF and a conventional fiber. We have also presented here the results on evolution of fundamental mode from near-field to far-field, the effective mode area and the beam divergence using this model. Comparisons with available experimental and modeling results have also been included.     

Modeling shell formation in core-shell nanocrystals in reverse micelle systems

The mechanisms responsible for the formation of the shell in core-shell nanocrystals are ion-displacement and heterogeneous nucleation. In the ion-displacement mechanism, the shell is formed by the displacement reaction at the surface of the core nanoparticle whereas in heterogeneous nucleation the core particle induces the nucleation (or direct deposition) of shell material on its surface. The formation of core-shell nanocrystals via the post-core route has been examined in the current investigation. A purely probabilistic Monte Carlo scheme for the formation of the shell has been developed to predict the experimental results of Hota et al. (Hota, G.; Jain, S.; Khilar, K. C. Colloids Surf., A 2004, 232, 119) for the precipitation of Ag2S-coated CdS (Ag2S@CdS) nanoparticles. The simulation procedure involves two stages. In the first stage, shell formation takes place as a result of the consumption of supersaturation, ion displacement, and reaction between Ag+ and excess sulfide ions. The growth in the second stage is driven by the coagulation of nanoparticles. The results indicate that the fraction of shell deposited by the ion-displacement mechanism increases with increasing ion ratio and decreases with increasing water-to-surfactant molar ratio.     

Towards a comprehensive 2-D-LC-MS separation

A comprehensive 2-D-LC-MS method has been developed by coupling columns of different selectivity. The primary column eluate is alternately trapped and sampled onto the secondary columns through a guard column interface. When one guard column traps the eluate, the other injects the previously trapped components onto a secondary column. This cycle is repeated throughout the chromatogram. The use of dual secondary columns provides the secondary columns with additional time to generate high-speed chromatograms. Each secondary column generates alternate chromatograms which when combined generate the entire chromatogram. The primary column separation is comparable to conventional HPLC, whereas the secondary column separation is fast. With both the columns operating in reverse phase mode, one would expect strong correlation in the two-dimensional retention and hence inefficiency in separation. However, differences in column operation modes, interaction mechanisms, and vendor silica result in a complementary separation. The system was evaluated by comparing it to one-dimensional counterparts and coupled column chromatography. Although some correlations were observed in 2-D-LC-MS, peaks do show two-dimensional distribution with superior UV and MS data as co-elution is minimized. Also, the ease of converting conventional systems to 2-D-LC-MS is discussed.     

Preface

In this article, a family of periodic quantum Hamiltonians, that is subject to a closure condition is considered. In the context of the factorization method, we address the question of non-uniqueness of the governing superpotentials and study an alternative factorization to generate new hierarchies of potentials.     

Electronic and structural investigation of buckled antimonene using density functional theory calculation

This paper proposes new conditions which are sufficient for robust control of a class of chaotic and hyperchaotic driven systems. The drive–driven systems are characterized by non-identical uncertain complex dynamics where complexities are mainly introduced by the switching nature of their vector fields. The controller design is achieved using linear matrix inequalities (LMIs) and the so-called S-procedure and then validated using two numerical examples. To illustrate the robustness of the proposed approach, a comparative study is also established with regard to a related approach.