Search results for "residue"
showing 10 items of 390 documents
Role of Protein Flexibility in Enzymatic Catalysis: Quantum Mechanical−Molecular Mechanical Study of the Deacylation Reaction in Class A β-Lactamases
2002
We present a theoretical study of a mechanism for the hydrolysis of the acyl-enzyme complex formed by a class A beta-lactamase (TEM1) and an antibiotic (penicillanate), as a part of the process of antibiotic's inactivation by this type of enzymes. In the presented mechanism the carboxylate group of a particular residue (Glu166) activates a water molecule, accepting one of its protons, and afterward transfers this proton directly to the acylated serine residue (Ser70). In our study we employed a quantum mechanics (AM1)-molecular mechanics partition scheme (QM/MM) where all the atoms of the system were allowed to relax. For this purpose we used the GRACE procedure in which part of the system …
β-turn tendency in N-methylated peptides with dehydrophenylalanine residue: DFT study.
2010
The tendency to adopt β-turn conformation by model dipeptides with α,β-dehydrophenylalanine (ΔPhe) residue in the gas phase and in solution is investigated by theoretical methods. We pay special attention to a dependence of conformational properties on the side-chain configuration of dehydro residue and the influence of N-methylation on β-turn stability. An extensive computational study of the conformational preferences of Z and E isomers of dipeptides Ac-Gly-(E/Z)-ΔPhe-NHMe (1a / 1b) and Ac-Gly-(E/Z)-ΔPhe-NMe(2) (2a/2b) by B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) methods is reported. It is shown that, in agreement with experimental data, Ac-Gly-(Z)-ΔPhe-NHMe has a great tendency to adopt …
Molecules with New Topologies Derived from Hydrogen-Bonded Dimers of Tetraurea Calix[4]arenes
2008
Tetraurea calix[4]arenes 2 have been synthesized in which two adjacent aryl urea residues are connected to a loop by an aliphatic chain -O-(CH(2))(n)-O-. The remaining urea residues have a bulky 3,5-di-tert-butylphenyl residue and an omega-alkenyloxyphenyl residue. Since this bulky residue cannot pass through the loop, only one homodimer (22) is formed in apolar solvents, for steric reasons, in which the two alkenyl residues penetrate the two macrocyclic loops. Covalent connection of these alkenyl groups by olefin metathesis followed by hydrogenation creates compounds 3, which consist of molecules with hitherto unknown topology. Their molecular structure was confirmed by (1)H NMR spectrosco…
Evaluation of equilibrium moisture content in ligno-cellulosic residues of olive culture
2014
The use of ligno-cellulosic residuals from agriculture as means for renewable energy production is well known; nonetheless significant problems still exist on development of bioenergy value chains. Moisture content and hygroscopicity are among these problems. Higher moisture content of the biomass means lower calorific value and higher perishability, hence storage difficulties. For this reason it is important to evaluate how the moisture content of the material varies while it is stored and how the calorific value of the feedstock is affected by it. The purpose of this study is to determine the variation of moisture content and its influence on lower calorific value (LCV) of four types of s…
Validation of a multi-residue UHPLC-HRMS method for antibiotics screening in milk, fresh cheese, and whey
2022
Abstract The aim of this study was to develop a UHPLC–HRMS methodology as a suitable tool for the screening of antibiotics in milk, fresh cheese, and whey. Compounds were analysed using an Orbitrap Exactive™ analyser working at a resolving power of 50,000 FWHM in full scan, both in positive and negative electrospray ionization mode, and a high mass accuracy (
Solid-phase extraction in multi-residue pesticide analysis of water
1993
The determination of pesticides in water is fundamental to the solution of environmental problems as natural waters are usually contaminated with a large number of pesticides. The selection of an isolation and/or concentration technique depends largely on the class of pesticides to be determined. It is often necessary to determine simultaneously a wide variety of compounds in a water sample. Application of solid-phase extraction techniques offers a solution. The mechanisms of solid-phase extraction, types of sorbents and their application to multi-residue pesticide analysis are reviewed.
Highly sensitive monoclonal antibody-based immunoassays for boscalid analysis in strawberries
2018
Boscalid is an agrochemical recently developed for crop protection and the most significant member of the succinate dehydrogenase inhibitor group of fungicides. In this study, a collection of high-affinity monoclonal antibodies was generated to boscalid. By using a series of haptens with a linker at alternative tethering sites of the boscalid framework, specific antibodies were isolated as well as antibodies that also recognized the main boscalid metabolite. Two immunoassays were developed using different ELISA formats. Optimized assays displayed very high sensitivities (limits of detection were near 0.01 µg/L). Trueness and precision for the determination of the target analyte in strawberr…
Muon Anomaly from Lepton Vacuum Polarization and The Mellin--Barnes Representation
2008
We evaluate, analytically, a specific class of eighth--order and tenth--order QED contributions to the anomalous magnetic moment of the muon. They are generated by Feynman diagrams involving lowest order vacuum polarization insertions of leptons $l=e,\mu$, and $\tau$. The results are given in the form of analytic expansions in terms of the mass ratios $m_e/m_\mu$ and $m_\mu/m_\tau$. We compute as many terms as required by the error induced by the present experimental uncertainty on the lepton masses. We show how the Mellin--Barnes integral representation of Feynman parametric integrals allows for an easy analytic evaluation of as many terms as wanted in these expansions and how its underlyi…
Primary-residue production cross sections and kinetic energies in 1AGeV 208Pb on deuteron reactions
2002
Abstract The production cross sections and the kinematical properties of primary residual nuclei have been studied in the reaction 208 Pb(1 A GeV)+d. Isotopic distributions were measured for all elements from titanium ( Z =22) to lead ( Z =82). The measured kinematical properties of the residues were also used to disentangle the relevant reaction mechanisms, spallation–evaporation and spallation–fission. The fragment separator FRS at GSI, Darmstadt, was used to separate and identify the reaction products. The measured quantities are important for the design and planning of future radioactive-beam facilities and accelerator-driven systems. The measured data of the present work are comprehe…
The influence of organic production on food quality - research findings, gaps and future challenges
2014
Although several meta-analysis studies have been published comparing the quality of food derived from organic and non-organic origin, it is still not clear if food from organic production per se can guarantee product-related added value to consumers. This paper aims to summarize the status quo in order to identify research gaps and suggest future research challenges. Organic food is described according to a quality model already published. The influence of organic production on food quality is structured in primary production and processing. Furthermore, organic food authentication is discussed. Organic food seems to contain fewer pesticide residues and statistically more selected health-re…