Search results for "Biological system"
showing 10 items of 319 documents
A three-factor optimisation strategy for micellar liquid chromatography
2000
An interpretive optimisation methodology for micellar liquid chromatography (MLC) is shown, taking into account pH, surfactant (sodium dodecyl sulphate) and organic modifier (propanol) concentration. Two objectives are considered: to develop a highly practical straightforward three-factor optimisation for practical MLC, and, in order to avoid unecessary experiments, to link two and three-factor optimisations through a step-wise construction of the experimental design at different pH levels. The whole pH range for an ODS column (from 3 to 7) is covered. The proposed strategy was thoroughly evaluated using the chromatographic data from 81 experimental mobile phases, applied to the separation …
Electrical Coupling in Ensembles of Nonexcitable Cells: Modeling the Spatial Map of Single Cell Potentials
2015
We analyze the coupling of model nonexcitable (non-neural) cells assuming that the cell membrane potential is the basic individual property. We obtain this potential on the basis of the inward and outward rectifying voltage-gated channels characteristic of cell membranes. We concentrate on the electrical coupling of a cell ensemble rather than on the biochemical and mechanical characteristics of the individual cells, obtain the map of single cell potentials using simple assumptions, and suggest procedures to collectively modify this spatial map. The response of the cell ensemble to an external perturbation and the consequences of cell isolation, heterogeneity, and ensemble size are also ana…
On the attribution of contributions of atmospheric trace gases to emissions in atmospheric model applications
2010
Abstract. We present an improved tagging method, which describes the combined effect of emissions of various species from individual emission categories, e.g. the impact of both, nitrogen oxides and non-methane hydrocarbon emissions on ozone. This method is applied to two simplified chemistry schemes, which represent the main characteristics of atmospheric ozone chemistry. Analytical solutions are presented for this tagging approach. In the past, besides tagging approaches, sensitivity methods were used, which estimate the contributions from individual sources based on differences in two simulations, a base case and a simulation with a perturbation in the respective emission category. We ap…
Model performance of partial least squares in utilizing the visible spectroscopy data for estimation of algal biomass in a photobioreactor
2018
[EN] Spectroscopy technology and statistical methods (Partial Least Squares) have been integrated to develop a model that allows estimating the microalgal biomass in a photobioreactor. The model employing PLS combines the absorption spectrum measurements in the visible range (400-750 nm) with a microalgae cell density in a water sample. First, a calibration model was constructed using a calibration data set, and then, the predictive capacity of the model was determined by cross validation. Finally, an external validation of the predictive performance of the model was carried out with an independent data set. To test the accuracy of the model it was applied to different culture conditions yi…
Influence of temperature on the calibration curves in IRMA for neuron specific enolase and its physicochemical interpretation
2009
Abstract Background immunoradiometric assay (IRMA) is one of the principal methods used for the analytical determination of neuron specific enolase (NSE) concentration. We studied the influence of temperature on the calibration curves obtained by this method, and a physicochemical justification based on two theoretical models is proposed. Material and methods we used a commercially available RIA kit for NSE and a gamma counter. Data was analysed using Statistical software. Results and discussion activity bound to the antibody increases with temperature, producing results that are consistent with two modifications to the four parameter and Langmuir equations. Conclusions the two models used …
Nile Red lifetime reveals microplastic identity
2020
Microplastic pollution is recognized as a worldwide environmental problem. The increasing daily use and release of plastics into the environment have led to the accumulation of fragmented microplastics, with potentially awful consequences for the environment, and animal and human health. The detection and identification of microplastics are of utmost importance, but available methods are still limited. In this work, a new approach is presented for the analysis of microplastics based on hydrophobic fluorescence staining with Nile Red, using spectrally resolved confocal fluorescence microscopy and fluorescence lifetime imaging microscopy (FLIM). Significant differences were observed in the em…
Prediction and Interpretation of Some Pharmacological Properties of Cephalosporins Using Molecular Connectivity
1991
A method of molecular connectivity was used to study the pharmacological and antimicrobial properties of 34 cephalosporin antibiotics to verify its applicability to these parameters. By using Kier and Hall connectivity indices (Xi) as well as geometric indices (GIs), good correlation equations were obtained with a low number of variables. In some cases, such as the lethal dose for 50% of group (LD50) values and minimum inhibitory concentration (MIC) values for Pseudomonas aeruginosa, better regression equations were obtained with the GIs alone, confirming their alternative nature with respect to Xi, indices.
On the Applicability of Elastic Network Normal Modes in Small-Molecule Docking
2012
Incorporating backbone flexibility into protein-ligand docking is still a challenging problem. In protein-protein docking, normal mode analysis (NMA) has become increasingly popular as it can be used to describe the collective motions of a biological system, but the question of whether NMA can also be useful in predicting the conformational changes observed upon small-molecule binding has only been addressed in a few case studies. Here, we describe a large-scale study on the applicability of NMA for protein-ligand docking using 433 apo/holo pairs of the Astex data sets. On the basis of sets of the first normal modes from the apo structure, we first generated for each paired holo structure a…
Novel 3D bio-macromolecular bilinear descriptors for protein science: Predicting protein structural classes
2015
In the present study, we introduce novel 3D protein descriptors based on the bilinear algebraic form in the ℝn space on the coulombic matrix. For the calculation of these descriptors, macromolecular vectors belonging to ℝn space, whose components represent certain amino acid side-chain properties, were used as weighting schemes. Generalization approaches for the calculation of inter-amino acidic residue spatial distances based on Minkowski metrics are proposed. The simple- and double-stochastic schemes were defined as approaches to normalize the coulombic matrix. The local-fragment indices for both amino acid-types and amino acid-groups are presented in order to permit characterizing fragme…
Identification of New Templates for the Synthesis of BEA, BEC, and ISV Zeolites Using Molecular Topology and Monte Carlo Techniques
2020
The presence of organic structure directing agents (templates) in the synthesis of zeolites allows the synthesis to be directed, in many cases, toward structures in which there is a large stabilization between the template and the zeolite micropore due to dispersion interactions. Although other factors are also important (temperature, pH, Si/Al ratio, etc.), systems with strong zeolite-template interactions are good candidates for an application of new computational algorithms, for instance those based in molecular topology (MT), that can be used in combination with large databases of organic molecules. Computational design of new templates allows the synthesis of existing and new zeolites …