Background, Tasks, Modeling Methods, and Challenges for Computational Toxicology

2019 ◽  
pp. 15-36
Author(s):  
Zhongyu Wang ◽  
Jingwen Chen
Keyword(s):  
Computational Toxicology ◽  
Modeling Methods

Image Analysis of Intramembrane Particles in Freeze-Fractured Biomembranes Using Computer Simulation Techniques

1975 ◽  
Vol 33 ◽  
pp. 214-215
Author(s):  
D.J. Benefiel ◽  
R.S. Weinstein
Keyword(s):  
Membrane Proteins ◽  
Freeze Fracture ◽  
Integral Membrane Proteins ◽  
Systematic Evaluation ◽  
Intramembrane Particles ◽  
Modeling Methods ◽  
Simulation Techniques ◽  
Freeze Fracture Electron Microscopy ◽  
Fracture Electron ◽  
Computer Simulation Techniques

Intramembrane particles (IMP or MAP) are components of most biomembranes. They are visualized by freeze-fracture electron microscopy, and they probably represent replicas of integral membrane proteins. The presence of MAP in biomembranes has been extensively investigated but their detailed ultrastructure has been largely ignored. In this study, we have attempted to lay groundwork for a systematic evaluation of MAP ultrastructure. Using mathematical modeling methods, we have simulated the electron optical appearances of idealized globular proteins as they might be expected to appear in replicas under defined conditions. By comparing these images with the apearances of MAPs in replicas, we have attempted to evaluate dimensional and shape distortions that may be introduced by the freeze-fracture technique and further to deduce the actual shapes of integral membrane proteins from their freezefracture images.

Evaluation of the functional tension of foreign medical student’s organisms in adapting to educational activities

2020 ◽  
pp. 755-755
Author(s):  
N. K. Smagulov ◽  
A. A. Adilbekova ◽  
N. V. Gitenis
Keyword(s):  
Mathematical Modeling ◽  
Foreign Students ◽  
Educational Process ◽  
Educational Activities ◽  
Modeling Methods ◽  
Functional Stress

The use of mathematical modeling methods allowed us to develop criteria for functional stress for assessing and predicting the level of functional stress of foreign students in the process of adaptation to the educational process.

FEATURES OF ORGANOPHOSPHATES IMMOBILIZATION VIA STREPTAVIDIN-BIOTIN SYSTEM FOR EXPERIMENTS ON SELECTION OF APTAMERS

2020 ◽  
pp. 12-20
Author(s):  
D. A. Belinskaya ◽  
Yu. V. Chelusnova ◽  
V. V. Abzianidze ◽  
N. V. Goncharov
Keyword(s):  
Polyethylene Glycol ◽  
Organophosphorus Compounds ◽  
Binding Energies ◽  
Rna Aptamers ◽  
Main Method ◽  
Modeling Methods ◽  
Molecular Dynamics Methods ◽  
Systematic Evolution ◽  
Exponential Enrichment ◽  
Selection Of

Poisoning with organophosphorus compounds occupy one of the leading places in exotoxicosis. At the first stage, the detoxification of organophosphates can be provided with the help of DNA or RNA aptamers that bind the poison in the bloodstream. Currently, the main method of searching for aptamers is the experimental method of systematic evolution of ligands by exponential enrichment (SELEX). In the process of aptamer selection, the target molecule must be immobilized via the streptavidin-biotin complex. Since the poison molecule is small in size, to increase its availability for binding to aptamer, it is necessary to use a spacer between organophosphorus compounds and biotin. The aim of this work was to optimize the selection of aptamers for organophosphorus compounds by increasing the availability of a poison molecule immobilized via the streptavidin-biotin complex on the example of paraoxon. For this purpose, three spacers between organophosphorus compounds and biotin were tested using molecular modeling methods: three links of polyethylene glycol (3-PEG), four links of polyethylene glycol (4-PEG) and aminohexyl. The conformation of the biotinylated paraoxon complex with streptavidin and the interaction of paraoxon with the binding fragment of the aptamer were modeled using molecular docking and molecular dynamics methods. The ability of biotinylated paraoxon to bind to the aptamer has been evaluated by analyzing the surface area of the paraoxon available to the solvent, as well as by calculating the free binding energies. It has been shown that only in the case of aminohexyl immobilized paraoxon can contact the aptamer. At the final stage, the synthesis of paraoxon bound to biotin via aminohexyl was carried out.

Investigation of Isoindolo[2,1-a]quinoxaline-6-imines as Topoisomerase I Inhibitors with Molecular Modeling Methods

2017 ◽  
Vol 13 (3) ◽  
Author(s):  
Balazs Balogh ◽  
Anna Carbone ◽  
Virginia Spanò ◽  
Alessandra Montalbano ◽  
Paola Barraja ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Topoisomerase I ◽  
Modeling Methods ◽  
Topoisomerase I Inhibitors

APPLICATION THE SIMULATION MODELING METHODS FOR PLANNING A CONTAINER TERMINAL INTERNAL OPERATIONS

2019 ◽  
Vol 11 (2) ◽  
pp. 243-253
Author(s):  
Aleksandr L. Kuznetsov ◽  
◽  
Aleksandr V. Kirichenko ◽  
Anton D. Semenov ◽  
◽  
...  
Keyword(s):  
Simulation Modeling ◽  
Container Terminal ◽  
Modeling Methods ◽  
Internal Operations

Prediction Results of Different Modeling Methods in Soil Nutrient Concentrations Based on Spectral Technology

2019 ◽  
Vol 86 (4) ◽  
pp. 765-770 ◽  
Author(s):  
X.-Y. Li ◽  
P.-P. Fan ◽  
Y. Liu ◽  
G.-L. Hou ◽  
Q. Wang ◽  
...  
Keyword(s):  
Soil Nutrient ◽  
Nutrient Concentrations ◽  
Modeling Methods

scholarly journals Modeling metallurgical responses of coal Tri-Flo separators by a novel BNN: a “Conscious-Lab” development

2021 ◽  
Author(s):  
Mehdi Alidokht ◽  
Samaneh Yazdani ◽  
Esmaeil Hadavandi ◽  
Saeed Chehreh Chelgani
Keyword(s):  
Laboratory Experiments ◽  
Scaling Up ◽  
Dense Medium ◽  
Support Vector ◽  
Coal Processing ◽  
Separation Device ◽  
Modeling Methods ◽  
Machine Learning Methods ◽  
Coal Washery ◽  
First Time

AbstractTri-flo cyclone, as a dense-medium separation device, is one of the most typical environmentally friendly industrial techniques in the coal washery plants. Surprisingly, no detailed investigation has been conducted to explore the effectiveness of tri-flo cyclone operating parameters on their representative metallurgical responses (yield and recovery). To fill this gap, this work for the first time in the coal processing sector is going to introduce a type of advanced intelligent method (boosted-neural network “BNN”) which is able to linearly and nonlinearly assess multivariable correlations among all variables, rank them based on their effectiveness and model their produced responses. These assessments and modeling were considered a new concept called “Conscious Laboratory (CL)”. CL can markedly decrease the number of laboratory experiments, reduce cost, save time, remove scaling up risks, expand maintaining processes, and significantly improve our knowledge about the modeled system. In this study, a robust monitoring database from the Tabas coal plant was prepared to cover various conditions for building a CL for coal tri-flo separators. Well-known machine learning methods, random forest, and support vector regression were developed to validate BNN outcomes. The comparisons indicated the accuracy and strength of BNN over the examined traditional modeling methods. In a sentence, generating a novel BNN within the CL concept can apply in various energy and coal processing areas, fill gaps in our knowledge about possible interactions, and open a new window for plants' fully automotive process.

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