Synthesis of Potential Antiviral Agents for SARS-CoV-2 Using Molecular Hybridization Approach

We synthesized a set of small molecules using a molecular hybridization approach with good yields. The antiviral properties of the synthesized conjugates against the SAR-CoV-2 virus were investigated and their cytotoxicity was also determined. Among all the synthesized conjugates, compound 9f showed potential against SARS-CoV-2 and low cytotoxicity. The conjugates’ selectivity indexes (SIs) were determined to correlate the antiviral properties and cytotoxicity. The observed biological data were further validated using computational studies.     

Optimal discrete Morse functions for 2-manifolds

Morse theory is a powerful tool in its applications to computational topology, computer graphics and geometric modeling. It was originally formulated for smooth manifolds. Recently, Robin Forman formulated a version of this theory for discrete structures such as cell complexes. It opens up several categories of interesting objects (particularly meshes) to applications of Morse theory. Once a Morse function has been defined on a manifold, then information about its topology can be deduced from its critical elements. The main objective of this paper is to introduce a linear algorithm to define optimal discrete Morse functions on discrete 2-manifolds, where optimality entails having the least number of critical elements. The algorithm presented is also extended to general finite cell complexes of dimension at most 2, with no guarantee of optimality.     

Pareto optimization in computational protein design with multiple objectives

The optimization for function in computational design requires the treatment of, often competing, multiple objectives. Current algorithms reduce the problem to a single objective optimization problem, with the consequent loss of relevant solutions. We present a procedure, based on a variant of a Pareto algorithm, to optimize various competing objectives in protein design that allows reducing in several orders of magnitude the search of the solution space. Our methodology maintains the diversity of solutions and provides an iterative way to incorporate automatic design methods in the design of functional proteins. We have applied our systematic procedure to design enzymes optimized for both catalysis and stability. However, this methodology can be applied to any computational chemistry application requiring multi-objective combinatorial optimization techniques.     

Modeling Equilibrium Behavior of Nylon 6, Nylon 6,6 and Nylon 6/6,6 Copolymer

Nylon 6 and nylon 6,6 reaction equilibria depend in a complex way on water concentration and temperature. For example, data sets from six research groups reveal that the apparent equilibrium constant for polycondensation increases with water at low water concentrations, reaches a maximum, and then decreases as the water concentration rises further. In this article, semi‐empirical expressions are proposed to describe the experimentally observed equilibrium behavior for the five main reactions that occur during nylon 6 and nylon 6,6 polymerization. Nine side reactions involving amidine ends, cyclopentanone ends, and hydrated carboxyl ends are used to develop expressions that account for the influence of both water and temperature on these equilibrium constants. Excellent fit to the data, over the entire range of the available nylon 6 and nylon 6,6 literature data, suggests that the proposed equations will be helpful for modeling reaction equilibria for nylon 6/6,6 copolymerization.     

An application of interactive analysis and computer graphics in stochastic modeling

This paper will describe the application of an interactive queueing network analyzer and an interactive graphics system to the analysis of a multiple processor computer system. The application of these tools greatly increased the productivity of the modelers and resulted in insights which would have otherwise been difficult, if not impossible, to obtain. With this experience as background, we discuss how the increasing availability of computing resources, especially high resolution interactive computer graphics and sophisticated modeling packages, is likely to have a profound influence on the applied stochastic modeler.     

Ray Model of an Incident Gaussian Beam for Analyzing a Micro-Optical Communication Device with a GRIN Lens System

For the design of reliable micro-optical devices with a high coupling efficiency, a source-modeling method necessary for ray tracing is newly proposed. This method is based on the ray-division of an incident wavefront estimated by Gaussian beam optics. The simulation result obtained using the proposed method was compared with those of the conventional methods, and its accuracy was confirmed by the experimental results. Finally, the method was used to design a micro-optical device with two GRIN lenses and a thin-film filter.     

Approximate solution for kinetic differential equations

Summary In the present work we show the analysis of an approximate solution for the coupled kinetic differential equations of a defect involving processes of untrapping, retrapping and recombination annihilation, using the Poincaré-Dulac theorem. The authors of this paper have agreed to not receive the proofs for correction.     

Comparison of the ELP and multicanonical methods in simulation of the heptapeptide deltorphin

To investigate the performance of the energy landscape paving (ELP) procedure for peptides, we apply it here to deltorphin, a linear heptapeptide with bulky side chains (H-Tyr¹-D-Met²-Phe³-His⁴-Leu⁵-Met⁶-Asp⁷-NH₂) and compare the results with the Multicanonical method (MUCA) in regard of finding the low-energy structures. Deltorphin is modeled in vacuum by the potential energy function ECEPP. Received 23 July 2002 / Received in final form 18 September 2002 Published online 31 December 2002     

On the Hyers-Ulam stability of functional equations connected with additive and quadratic mappings

We investigate some inequalities connected with the Hyers-Ulam stability of three functional equations, which have a solution of the form φ=a+q, where a is an additive mapping and q is a quadratic one.     

On the possibility of using linear current generators for geophysical research

A procedure was developed to obtain analytical estimates of the operating modes of linear electric generators (LEGs) of the railgun type with current supply to active inductive loads. An analysis of the solutions obtained shows a low effectiveness of using generators of this type to power geophysical dipoles in electrical prospecting (the efficiency does not exceed 20%). Induction coil-type LEGs provide for much higher efficiency. Numerical modeling was performed of the operating modes of one design of such generators. Versions of nonlinear-inductance LEG circuits that produce quasirectangular load current pulses and are of interest for solving electrical prospecting problems were proposed and studied. __________ Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 47, No. 5, pp. 175–184, September–October, 2006.