Search results for " kinetic"
showing 10 items of 416 documents
Substrate Selectivity of Coumarin Derivatives by Human CYP1 Enzymes: In Vitro Enzyme Kinetics and In Silico Modeling
2021
Of the three enzymes in the human cytochrome P450 family 1, CYP1A2 is an important enzyme mediating metabolism of xenobiotics including drugs in the liver, while CYP1A1 and CYP1B1 are expressed in extrahepatic tissues. Currently used CYP substrates, such as 7-ethoxycoumarin and 7-ethoxyresorufin, are oxidized by all individual CYP1 forms. The main aim of this study was to find profluorescent coumarin substrates that are more selective for the individual CYP1 forms. Eleven 3-phenylcoumarin derivatives were synthetized, their enzyme kinetic parameters were determined, and their interactions in the active sites of CYP1 enzymes were analyzed by docking and molecular dynamic simulations. All cou…
Ball milling and AlB2 addition effects on the hydrogen sorption properties of the CaH2 + MgB2 system
2010
Among the borohydrides proposed for solid state hydrogen storage,Ca(BH4)2 is particularly interesting because of its favourable thermodynamics and relatively cheap price.Composite systems,whereother species are present in addition to the borohydride,show some advantages in hydrogen sorption properties with respect to the borohydrides alone,despite a reduction of the theoretical storage capacity. We have investigated the milling time influence on the sorption properties of the CaH2 +MgB2 system from which Ca(BH4)2 and MgH2 can be synthesized by hydrogen absorption process.Manometric and calorimetric measurements showed better kinetics forlong time milled samples.We found that the total subst…
Ammonium adsorption, desorption and recovery by acid and alkaline treated zeolite
2021
In this study, the suitability of zeolite as a possible medium for ammonium adsorption, desorption and recovery from wastewater was investigated. Specifically, batch adsorption and desorption studies with solutions enriched in NH$_4^+$ were conducted employing zeolite to evaluate how the chemical treatment and contact time affect adsorption and desorption. Several experimental tests were carried out considering both untreated and treated zeolite. Untreated and HCl-Na treated zeolite adsorbed up to 11.8 mg NH$_4^+$ g$^{-1}$ and showed the highest efficiency in recovering NH$_4^+$ from aqueous solution. Regardless of pre-treatment, treatments with NaCl resulted in higher and faster adsorption…
<i>Geminal</i> Parahydrogen-Induced Polarization: Accumulating Long-Lived Singlet Order on Methylene Proton Pairs
2020
Abstract. In the majority of hydrogenative PHIP (Parahydrogen Induced Polarization) experiments, the hydrogen molecule undergoes pairwise cis-addition to an unsaturated precursor to occupy vicinal positions on the product molecule. However, some ruthenium-based hydrogenation catalysts induce geminal hydrogenation, leading to a reaction product in which the twohydrogen atoms are transferred to the same carbon center, forming a methylene (CH2) group. The singlet order of parahydrogen is substantially retained over the geminal hydrogenation reaction, giving rise to a singlet-hyperpolarized CH2 group. Although the T1 relaxation times of the methylene protons are often short, the singlet order h…
Organocatalysts Fold to Generate an Active Site Pocket for the Mannich Reaction
2017
Catalysts containing urea, thiourea and tertiary amine groups fold into a three-dimensional organized structure in solution both in the absence as well as in the presence of substrates or substrate analogues, as indicated by solution NMR and computational studies. These foldamer catalysts promote Mannich reactions with both aliphatic and aromatic imines and malonate esters. Hammett plot and secondary kinetic isotope effects provide evidence for the C-C bond forming event as the turnoverlimiting step of the Mannich reaction. Computational studies suggest two viable pathways for the C-C bond formation step, differing in the activation modes of the malonate and imine substrates. The results sh…
From Particle Systems to Partial Differential Equations International Conference, Particle Systems and PDEs VI, VII and VIII, 2017-2019
2021
This book includes the joint proceedings of the International Conference on Particle Systems and PDEs VI, VII and VIII. Particle Systems and PDEs VI was held in Nice, France, in November/December 2017, Particle Systems and PDEs VII was held in Palermo, Italy, in November 2018, and Particle Systems and PDEs VIII was held in Lisbon, Portugal, in December 2019. Most of the papers are dealing with mathematical problems motivated by different applications in physics, engineering, economics, chemistry and biology. They illustrate methods and topics in the study of particle systems and PDEs and their relation. The book is recommended to probabilists, analysts and to those mathematicians in general…
Ionic Liquids binary mixtures: the influence of the composition on their properties and catalytic ability
Three zone modeling of downdraft biomass gasification : equilibrium and finite kinetic approach
2013
Mathematical models and simulations are being practiced exceedingly in the field of research and development work. Simulations provide a less expensive means of evaluating the benefits and associated risk with applied field. Gasification is a complex mechanism, which incorporates thermochemical conversion of carbon based feedstock. Therefore, simulation of gasification provides a better comprehension of physical and chemical mechanism inside the gasifier than general conjecture and assist in optimizing the yield. The main objectives of present thesis work involve formulation of separate sub-model for pyrolysis and oxidation zone from published scientific references, and assembling it with p…
Otrējo spirtu dinamiskā kinētiskā sadalīšana
2019
Antrinių alkoholių dinaminė kinetinė rezoliucija. Simonas Balkaitis. Darbo vadovas: Dr. chem. Artis Kinēns. Magistrinį darbą sudaro 63 puslapiai, 10 iliustracijų, 31 schema, 14 lentelių, 1 lygtis, 53 literatūros šaltiniai. Darbas parašytas anglų kalba. Pirmiausia buvo ištirta antrinių alkoholių racemizacija įvairių iridžio, rutenio ir geležies katalizatorių pagalba. Tuomet, racemizacijai tinkamiausiuose tirpiklių variantuose buvo tiriama alkoholių kinetinė rezoliucija. Gauti duomenys buvo panaudoti naujos dinaminės kinetinės rezoliucijos procedūros paieškose.
Establishing a threshold for rainfall‐induced landslides by a kinetic energy–duration relationship
2020
Many investigators have attempted to define the threshold of landslide failure, that is, the level of the selected climatic variable above which a rainfall-induced landslide occurs. Intensity–duration (I–d) relationships are the most common type of empirical thresholds proposed in the literature for predicting landslide occurrence induced by rainfall. Recent studies propose the use of the kinetic power per unit volume of rainfall (J m−2 mm−1) to quantify the threshold of landslides induced by rainfall. In this paper, the relationship between rainfall duration and kinetic power corresponding to landslides triggered by rain was used to propose a new approach to define the threshold for predic…