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...     

Calorimetric study of Sb-modified Ge–Se–Te glassy alloys

The glassy compositions of Ge ₁₆ Se ₅₂ Te _32?x Sb _x system, obtained using rapid melt quenching technique, have been characterized by calorimetric study at different heating rates in this study. A systematic investigation of the crystallization kinetics is carried out for these compositions. Composition corresponding to atomic % 8 of Sb has good thermal stability. The material exhibits the unique thermal properties, which makes it suitable to use for electrical or memory switching devices. Various thermal parameters, activation energies of glass transition and crystallization are calculated using relevant approaches.     

A hybrid FVM–LBM method for single and multi‐fluid compressible flow problems

The lattice Boltzmann method (LBM) has established itself as an alternative approach to solve the fluid flow equations. In this work we combine LBM with the conventional finite volume method (FVM), and propose a non‐iterative hybrid method for the simulation of compressible flows. LBM is used to calculate the inter‐cell face fluxes and FVM is used to calculate the node parameters. The hybrid method is benchmarked for several one‐dimensional and two‐dimensional test cases. The results obtained by the hybrid method show a steeper and more accurate shock profile as compared with the results obtained by the widely used Godunov scheme or by a representative flux vector splitting scheme. Additional features of the proposed scheme are that it can be implemented on a non‐uniform grid, study of multi‐fluid problems is possible, and it is easily extendable to multi‐dimensions. These features have been demonstrated in this work. The proposed method is therefore robust and can possibly be applied to a variety of compressible flow situations. Copyright © 2009 John Wiley & Sons, Ltd.     

Optimal execution with weighted impact functions: a quadratic programming approach

In this paper, we develop optimal trading strategies for a risk averse investor by minimizing the expected cost and the risk of execution. Here we consider a law of motion for price which uses a convex combination of temporary and permanent market impact. In the special case of unconstrained problem for a risk neutral investor, we obtain a closed form solution for optimal trading strategies by using dynamic programming. For a general problem, we use a quadratic programming approach to get approximate dynamic optimal trading strategies. Further, numerical examples of optimal execution strategies are provided for illustration purposes.     

Synthesis and characterization of graft copolymer (alginate-g-poly(N,N-dimethylacrylamide))

<正>The graft copolymerization of N,N-dimethylacrylamide onto alginate by free radical polymerization using potassium peroxymonosulphate-sarbose as a redox pair in an inert atmosphere was investigated.The reaction conditions for maximum grafting have been optimized by varying the reaction variables,including the concentration of N,N-dimethylacrylamide(7×10~(-2) mol/L to 23×10~(-2) mol/L),potassium peroxymonosulphate(2×10~(-3) mol/L to 18×10~(-3) mol/L),sarbose(0.4×10~(-3) mol/L to 3.4×10~(-3) mol/L),sulphuric acid(1×10~(-3) mol/L to 8×10~(-3) mol/L) and alginic acid(0.4 g/L to 1.8 g/L) along with time duration(60 min to 180 min) and temperature(25℃to 45℃).Water swelling capacity,metal ion sorption and flocculation studies of the synthesized graft copolymer have been performed.The graft copolymer has been characterized by FTIR spectroscopy and thermogravimetric analysis.     

Pharmaceutical grade sodium [99mTc] pertechnetate from low specific activity 99Mo using an automated 99Mo/99mTc-TCM-autosolex generator

Performance study of a computer controlled automated closed cyclic module for the separation and recovery of ^99mTc from low specific activity (n, γ) ⁹⁹Mo using methyl ethyl ketone (MEK) solvent extraction technique named ⁹⁹Mo/^99mTc-TCM-AUTOSOLEX (Technetium automated solvent extraction) Generator is described. The entire system is automated and controlled by a user-friendly PC based graphical user interface that actually supervises process via an embedded system based electronic controller. The average yield of separation of ^99mTc was above 85 % and ⁹⁹Mo breakthrough in ^99mTc pertechnetate was <0.002 %. The sodium pertechnetate obtained was a clear solution having pH 6–7, Radiochemical (RC). Purity >99 %, MEK content <0.1 % (v/v), Al and Mo content <10 µg/ml. R. C. Purity of ^99mTc-radiopharmaceuticals studied was not less than 96 %. Bio-Quality control studies confirm that sodium pertechnetate obtained was sterile and pyrogen free. Imaging studies in animals and humans with limited radiopharmaceuticals show that the quality of ^99mTc-pertechenate obtained in the present module was good enough to do clinical study.     

Hybrid discrete ordinates—spherical harmonics solution to the Boltzmann Transport Equation for phonons for non-equilibrium heat conduction

The Boltzmann Transport Equation (BTE) for phonons has found prolific use for the prediction of non-equilibrium heat conduction phenomena in semiconductor materials. This article presents a new hybrid formulation and associated numerical procedures for solution of the BTE for phonons. In this formulation, the phonon intensity is first split into two components: ballistic and diffusive. The governing equation for the ballistic component is solved using two different established methods that are appropriate for use in complex geometries, namely the discrete ordinates method (DOM), and the control angle discrete ordinates method (CADOM). The diffusive component, on the other hand, is determined by invoking the first-order spherical harmonics (or P₁) approximation, which results in a Helmholtz equation with Robin boundary conditions. Both governing equations, referred to commonly as the ballistic-diffusive equations (BDE), are solved using the unstructured finite-volume procedure. Results of the hybrid method are compared against benchmark Monte Carlo results, as well as solutions of the BTE using standalone DOM and CADOM for two two-dimensional transient heat conduction problems at various Knudsen numbers. Subsequently, the method is explored for a large-scale three-dimensional geometry in order to assess convergence and computational cost. It is found that the proposed hybrid method is accurate at all Knudsen numbers. From an efficiency standpoint, the hybrid method is found to be superior to direct solution of the BTE both for steady state as well as for unsteady non-equilibrium heat conduction calculations with the computational gains increasing with increase in problem size.     

Development and Validation of a Stability-Indicating Assay Method for Naftopidil

JPC – Journal of Planar Chromatography – Modern TLC - A sensitive, selective, precise, and stability-indicating high-performance thin-layer chromatography (HPTLC) method for the...     

Synthesis of Some Substituted Pyrazolopyrimidine Derivatives: An Environmentally Benign Approach

Pyrazolopyrimidines constitute a medicinally important class of heterocyclic compounds. Herein, we report an efficient and environmentally benign method for the synthesis of pyrazolo[3,4‐d]pyrimidin‐3‐ones from 2,4‐dinitrophenylhydrazine and diethyl malonate under microwave irradiation in 1,3‐dibutylimidazolium bromide ionic liquid. The synthesized compounds were analyzed by elemental analysis and standard spectroscopic techniques. The compounds were screened for their antibacterial and antifungal activities.