Current studies explored the effect of structural changes on the aldehyde oxidase (AO)-mediated metabolism of zoniporide (1). Zoniporide analogs with modifications of the acylguanidine moiety, the cyclopropyl group on the pyrazole ring, and the quinoline ring were studied for their AO-catalyzed metabolism using the human S9 fraction. Analysis of the half-lives suggested that subtle changes in t...

Free energies of solvation (ΔG) in water and n-octanol have been computed for common drug molecules by molecular dynamics simulations with an additive fixed-charge force field. The impact of the electrostatic interactions was investigated by computing the partial atomic charges with four methods that all fit the charges from the quantum mechanically determined electrostatic potential (ESP). Due...

The paper focuses on two particular phenomena which contribute to the poor collection efficiency of fine particles (from ~ 0.1 μm to ~ 2 μm) by electrostatic precipitators (ESPs). Firstly, the influence of turbulence on collection rate is considered as well as the fact that the charged fine particles are expected to give the main contribution in the generation of small eddies in ESPs. Experimen...

In this paper, results of Particle Image Velocimetry (PIV) measurements of the electrohydrodynamic (EHD) flow velocity fields in an electrostatic precipitator (ESP) are presented. The measurements were carried out for various densities of submicron dust. The ESP was an acrylic parallelepiped with a wire discharge electrode and two plate collecting electrodes. The positive DC voltage was applied...

This paper investigates the removal efficiency of a honeycomb electrostatic precipitator (ESP) applied to control particulate matter (PM) emissions from small-scale boiler with combustion lignite and hard coal. The specifics precipitation boilers are discussed, design principles for relevant ESPs presented used. ion-induced nucleation sulfuric acid occurred, causing drastic penetration 19 nm pa...

In this study, an efficient strategy for the synthesis of a new benzamide derivative N-hydroxy-2-(4-methylbenzamido)benzamide was reported by using readily available reagents, and its antibacterial activity against bacterial strains investigated. This compound crystallized in monoclinic system with P21/n space group. Its unit-cell parameters were = 7.5103(2) Å, b 11.7991(3) c 15.2645(4) β 91.90...

R.E.D. Server is a unique, open web service, designed to derive non-polarizable RESP and ESP charges and to build force field libraries for new molecules/molecular fragments. It provides to computational biologists the means to derive rigorously molecular electrostatic potential-based charges embedded in force field libraries that are ready to be used in force field development, charge validati...

This study focuses on the influence of load and temperature on the formation and stability of tribo-films for bearing steel on bearing steel contacts lubricated with an aviation oil, EXXON Turbo 2380 (TCP based tricresyl phosphate) at ambient temperatures. Experiments were carried out on a pin-on-disc (POD) tribometer (with a ball-on-flat geometry) under an average loading rate of 0.17N s 1 and...

Worldwide, electrostatic precipitators (ESP) have been extensively utilized to separate fine particles for diverse large-scale industrial applications. In this regard, paper presents a novel approach modeling the dust-loaded ESP on computational domain where need fast solver arises. Unlike previously published numerical techniques, finite difference method (FDM) integrated with full multi-grid ...

Small <span>industries are inseparable from the production of gaseous pollutants. One contents exhaust gases produced small industrial activities is particulate matter. The consequences exposure to matter for too long coughing, cancer, blood coagulation, and death. For this reason, a tool needed capture in gases. Based on problems described, research proposes using electrostatic precipita...