Vibrations are oscillatory movements of the mechanical system, in which displaments of points are small compared to the dimensions of the system. Exposure to whole body vibrations reduces the comfort of passengers in the vehicles, causing stress, fatigue and discomfort. Vibrations can affect the lumbar spine, the gastrointestinal system, the peripheral veins and the vestibular system. In this study, one male subject was exposed to WBV while driving on the highway at a speed of 80 km/h. The movements recorded on the vehicle seat were transferred to a 3D spine model. Numerical results of Von Misses stress and deformation were presented.
{"title":"NUMERICAL ANALYSIS OF HUMAN SPINE DURING WHOLE BODY VIBRATION","authors":"S. Mačužić Saveljić, D. Nikolić, N. Filipovic","doi":"10.46793/iccbi21.109s","DOIUrl":"https://doi.org/10.46793/iccbi21.109s","url":null,"abstract":"Vibrations are oscillatory movements of the mechanical system, in which displaments of points are small compared to the dimensions of the system. Exposure to whole body vibrations reduces the comfort of passengers in the vehicles, causing stress, fatigue and discomfort. Vibrations can affect the lumbar spine, the gastrointestinal system, the peripheral veins and the vestibular system. In this study, one male subject was exposed to WBV while driving on the highway at a speed of 80 km/h. The movements recorded on the vehicle seat were transferred to a 3D spine model. Numerical results of Von Misses stress and deformation were presented.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"16 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88194985","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The food industry is a large consumer of energy that depends on fossil fuels, the combustion of which releases large amounts of CO2. The paper examines the possibility of reducing the use of non – renewable energy sources through a detailed energy audit and consideration of measures to increase energy efficiency and renewable energy sources in the ice cream craft industry. The cost-effectiveness of the proposed measures is observed for two scenarios. The first scenario covers the current situation in Serbia, in which there are no carbon taxes, and the price of energy is relatively low compared to other countries in Europe. The second „German scenario“ implies carbon taxes in the amount of 55€/tCO2, which is expected to, with the same energy prices, significantly reduce the repayment period and affect the ranking of measures. The analysis is performed to consider how the carbon tax reflects on the motivation of craft producers to improve energy efficiency.
{"title":"IMPROVING PRODUCTION EFFICIENCY IN THE ICE CREAM INDUSTRY","authors":"Nevena Veselinović, J. Nikolic","doi":"10.46793/iccbi21.149v","DOIUrl":"https://doi.org/10.46793/iccbi21.149v","url":null,"abstract":"The food industry is a large consumer of energy that depends on fossil fuels, the combustion of which releases large amounts of CO2. The paper examines the possibility of reducing the use of non – renewable energy sources through a detailed energy audit and consideration of measures to increase energy efficiency and renewable energy sources in the ice cream craft industry. The cost-effectiveness of the proposed measures is observed for two scenarios. The first scenario covers the current situation in Serbia, in which there are no carbon taxes, and the price of energy is relatively low compared to other countries in Europe. The second „German scenario“ implies carbon taxes in the amount of 55€/tCO2, which is expected to, with the same energy prices, significantly reduce the repayment period and affect the ranking of measures. The analysis is performed to consider how the carbon tax reflects on the motivation of craft producers to improve energy efficiency.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"81 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83878084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Primary Sjögren’s Syndrome (pSS) is a chronic autoimmune disease followed by exocrine gland dysfunction, where it has been long stated that 5% of pSS patients are prone to lymphoma development. In this work, we present a federated AI (artificial intelligence) strategy which enables the federated training and validation of AI algorithms for lymphoma classification across 21 European cohorts with pSS patients. Advanced AI algorithms were developed, including federated gradient boosting trees with and without dropouts, federated Multilayer Perceptron and federated Multinomial Naïve Bayes. Two large-scale case studies were conducted to demonstrate the applicability and robustness of the federated AI models, where emphasis is given on class imbalance handling and explainability analysis. The federated gradient boosting trees with dropouts achieved the best classification performance yielding more than 0.8 sensitivity and specificity along with 5 biomarkers as prominent for lymphoma development and progression.
{"title":"DEVELOPMENT OF FEDERATED LYMPHOMA CLASSIFICATION MODELS ACROSS MULTIPLE HARMONIZED COHORTS OF PATIENTS WITH PRIMARY SJÖGREN’S SYNDROME","authors":"T. Exarchos","doi":"10.46793/iccbi21.046e","DOIUrl":"https://doi.org/10.46793/iccbi21.046e","url":null,"abstract":"Primary Sjögren’s Syndrome (pSS) is a chronic autoimmune disease followed by exocrine gland dysfunction, where it has been long stated that 5% of pSS patients are prone to lymphoma development. In this work, we present a federated AI (artificial intelligence) strategy which enables the federated training and validation of AI algorithms for lymphoma classification across 21 European cohorts with pSS patients. Advanced AI algorithms were developed, including federated gradient boosting trees with and without dropouts, federated Multilayer Perceptron and federated Multinomial Naïve Bayes. Two large-scale case studies were conducted to demonstrate the applicability and robustness of the federated AI models, where emphasis is given on class imbalance handling and explainability analysis. The federated gradient boosting trees with dropouts achieved the best classification performance yielding more than 0.8 sensitivity and specificity along with 5 biomarkers as prominent for lymphoma development and progression.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"66 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80651696","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pericyclic reactions are known for their exquisite selectivity and, in many cases, the formation of multiple chiral centers with a high degree of control. With the advent of accurate computational tools, this control was translated into predictability, and the design and exploitation of this set of reactions opened a new era in organic synthesis. Suddenly, highly complex and profusely decorated polycyclic structures were accessible in relatively short reaction sequences. Out interest in exploring the limits of application of the rules that govern these reactions with ironfist led us to discover a range of eye opening post-transitional effects that are key to ultimately understand reactivity at a microscopic level.
{"title":"PLAYING IN THE FRONTIERS OF THE WOODWARD-HOFFMANN RULES","authors":"C. López","doi":"10.46793/iccbi21.015l","DOIUrl":"https://doi.org/10.46793/iccbi21.015l","url":null,"abstract":"Pericyclic reactions are known for their exquisite selectivity and, in many cases, the formation of multiple chiral centers with a high degree of control. With the advent of accurate computational tools, this control was translated into predictability, and the design and exploitation of this set of reactions opened a new era in organic synthesis. Suddenly, highly complex and profusely decorated polycyclic structures were accessible in relatively short reaction sequences. Out interest in exploring the limits of application of the rules that govern these reactions with ironfist led us to discover a range of eye opening post-transitional effects that are key to ultimately understand reactivity at a microscopic level.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"184 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83043700","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
D. Obradović, Mila Radan, Marija R. Popović-Nikolić, Slavica Oljacic, K. Nikolić
The human serum albumin (HSA) is well known for its extraordinary binding capacity for both endogenous and exogenous compounds, including a wide range of drugs. The goal of our investigation was to evaluate the distribution process for 15 CNS active compounds. The drug-plasma protein interaction was evaluated under simulative physiological conditions on the HSA-based stationary phase by using the mixture of Sørensen phosphate buffer (pH 7.40) and acetonitrile modifier as a mobile phase (84:16 v/v). The retention parameters (k) were used to approximate the % of protein-binding by calculating the P(%) values. The results obtained through this study demonstrated that the constitutional properties (e.g. number of total bonds, atoms, carbon atoms) and lipophilicity have a strong positive impact on the HSA-binding affinity. The coefficient of diffusion has a negative impact, while the atoms and sites available for the CYP450 oxidation showed the most significant correlation (r = 0.92). This study provides a basis for further in vitro chromatographical investigations of drug-HSA interaction for CNS active compounds. The correlation between obtained retention data and the availability to enzymes oxidation indicates the application of the tested system in the assessment of the metabolic degradation profile of CNS related drugs.
{"title":"THE MOLECULAR BASIS OF DRUG-PLASMA PROTEIN INTERACTION FOR CNS ACTIVE COMPOUNDS","authors":"D. Obradović, Mila Radan, Marija R. Popović-Nikolić, Slavica Oljacic, K. Nikolić","doi":"10.46793/iccbi21.375o","DOIUrl":"https://doi.org/10.46793/iccbi21.375o","url":null,"abstract":"The human serum albumin (HSA) is well known for its extraordinary binding capacity for both endogenous and exogenous compounds, including a wide range of drugs. The goal of our investigation was to evaluate the distribution process for 15 CNS active compounds. The drug-plasma protein interaction was evaluated under simulative physiological conditions on the HSA-based stationary phase by using the mixture of Sørensen phosphate buffer (pH 7.40) and acetonitrile modifier as a mobile phase (84:16 v/v). The retention parameters (k) were used to approximate the % of protein-binding by calculating the P(%) values. The results obtained through this study demonstrated that the constitutional properties (e.g. number of total bonds, atoms, carbon atoms) and lipophilicity have a strong positive impact on the HSA-binding affinity. The coefficient of diffusion has a negative impact, while the atoms and sites available for the CYP450 oxidation showed the most significant correlation (r = 0.92). This study provides a basis for further in vitro chromatographical investigations of drug-HSA interaction for CNS active compounds. The correlation between obtained retention data and the availability to enzymes oxidation indicates the application of the tested system in the assessment of the metabolic degradation profile of CNS related drugs.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"99 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87721270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Antonijević, Žiko B. Milanović, Dušica M Simijonović, Z. Marković, Snežana Marković S. Zoran
In previous studies, it was found that coumarins with hydrazide moiety show good antioxidative potential, while similar coumarins with hydrazone moiety are good anticancer agents. In this paper, the antioxidative potency and radical scavenging activity of two coumarin hydrazone derivatives were investigated. For this purpose, density functional theory method M062X with 6-311G++(d,p) basis set was implemented. It was found that investigated compounds exhibit good antioxidative potency, with very similar BDE values regardless of the position involved. On the other hand, PA values show that a preferable functional group for proton loss depends on the position of the OH group. In ortho position, OH group shows lower antioxidative potency than NH group, while in the same time in para position OH group is favourable position for antioxidative activity reactions. A similar situation is obtained by investigation of radical scavenging mechanisms, with the more pronounced difference in BDE between the positions in favour of the NH group. While SPLET is the most probable mechanism which is in competition with HAT in some cases (hydroxy radical) SET-PT was found to be a non-operative mechanistic pathway.
{"title":"ANTIOXIDATIVE POTENCY AND RADICAL SCAVENGING ACTIVITY OF SELECTED COUMARIN-HYBRIDS","authors":"M. Antonijević, Žiko B. Milanović, Dušica M Simijonović, Z. Marković, Snežana Marković S. Zoran","doi":"10.46793/iccbi21.458a","DOIUrl":"https://doi.org/10.46793/iccbi21.458a","url":null,"abstract":"In previous studies, it was found that coumarins with hydrazide moiety show good antioxidative potential, while similar coumarins with hydrazone moiety are good anticancer agents. In this paper, the antioxidative potency and radical scavenging activity of two coumarin hydrazone derivatives were investigated. For this purpose, density functional theory method M062X with 6-311G++(d,p) basis set was implemented. It was found that investigated compounds exhibit good antioxidative potency, with very similar BDE values regardless of the position involved. On the other hand, PA values show that a preferable functional group for proton loss depends on the position of the OH group. In ortho position, OH group shows lower antioxidative potency than NH group, while in the same time in para position OH group is favourable position for antioxidative activity reactions. A similar situation is obtained by investigation of radical scavenging mechanisms, with the more pronounced difference in BDE between the positions in favour of the NH group. While SPLET is the most probable mechanism which is in competition with HAT in some cases (hydroxy radical) SET-PT was found to be a non-operative mechanistic pathway.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"15 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85935337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The purpose of this research was to investigate the possibility of blood flow modelling in LS-DYNA using its SPH solver and SPH-FEM coupling. SPH and FEM methods are both based on the continuum mechanics, and SPH uses Lagrangian material framework, while FEM can use both Lagrangian for solid, and Eulerian formulation for fluid analysis. SPH implementation is mesh-free giving it the capability to model very large deformations without mesh distortions. However, this comes at a high computational price, so the number of SPH particles needs to be significantly lower in comparison to the number of FEM elements in the Eulerian analysis of the same fluid domain. In the case of combined SPH-FEM analysis, the blood vessel wall is modelled with FEM shell elements, while the blood inside is modelled with SPH particles. The contact between the two is done using nodes to surface algorithm, while if we use the SPH only, there is no need for the specific contact definition. The Lagrangian framework of the SPH method means that we need to generate particles at one end, and to destroy them on the other, in order to generate a continuous fluid flow. To do this we used activation and deactivation planes, which is a solution implemented in the commercial LS-Dyna SPH solver. In the results section of the paper, the velocity field of blood obtained by implementation of described modelling methodology is shown. SPH-FEM coupling offers greater possibilities to study the effects of wall deformations, tracking of movement of solid particle inclusion, or mixing two different fluids, but it requires elaborate contact definition, and prolonged analysis time in comparison to the FEM CFD analysis.
{"title":"BLOOD FLOW SIMULATION USING SPH METHOD IN LS-DYNA, ANALYSIS OF ADVANTAGES AND DISADVANTAGES","authors":"M. Topalovic, A. Nikolic, M. Zivkovic","doi":"10.46793/iccbi21.255t","DOIUrl":"https://doi.org/10.46793/iccbi21.255t","url":null,"abstract":"The purpose of this research was to investigate the possibility of blood flow modelling in LS-DYNA using its SPH solver and SPH-FEM coupling. SPH and FEM methods are both based on the continuum mechanics, and SPH uses Lagrangian material framework, while FEM can use both Lagrangian for solid, and Eulerian formulation for fluid analysis. SPH implementation is mesh-free giving it the capability to model very large deformations without mesh distortions. However, this comes at a high computational price, so the number of SPH particles needs to be significantly lower in comparison to the number of FEM elements in the Eulerian analysis of the same fluid domain. In the case of combined SPH-FEM analysis, the blood vessel wall is modelled with FEM shell elements, while the blood inside is modelled with SPH particles. The contact between the two is done using nodes to surface algorithm, while if we use the SPH only, there is no need for the specific contact definition. The Lagrangian framework of the SPH method means that we need to generate particles at one end, and to destroy them on the other, in order to generate a continuous fluid flow. To do this we used activation and deactivation planes, which is a solution implemented in the commercial LS-Dyna SPH solver. In the results section of the paper, the velocity field of blood obtained by implementation of described modelling methodology is shown. SPH-FEM coupling offers greater possibilities to study the effects of wall deformations, tracking of movement of solid particle inclusion, or mixing two different fluids, but it requires elaborate contact definition, and prolonged analysis time in comparison to the FEM CFD analysis.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"40 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77801564","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Plant samples of Lepidium campestre (L.) W. T. Aiton (pepperwort) were analyzed in detail by GC and GC-MS. The analysis of the autolysates obtained from inflorescences, stems, leaves, and underground parts and the essential oil obtained by hydrodistillation allowed the identification of a series of glucosinolate degradation products, mainly isothiocyanates and nitriles. Besides previously identified ones in this species, the analyses resulted in the identification of degradation metabolites identified in pepperwort for the first time, and suggested the presence of heptyl glucosinolate, 3- phenylpropyl glucosinolate, glucoiberverin, glucoiberin, sinalbin, glucoerucin, glucoberteroin, gluconasturtiin, glucolepigramin, glucolesquerellin, glucobrassicanapin, and glucotropaeolin in this species as the most likely glucosinolate precursors. The results showed the localized accumulation of glucoberteroin, glucoerucin, and glucolesquerellin in the roots, the plant organ most exposed to pathogens, whereas sinalbin and glucobrassicanapin were accumulated in the reproductive organs and the organs most exposed to herbivores, i.e. in the aerial parts of the plant.
{"title":"THE AUTOLYSIS PRODUCTS OF GLUCOSINOLATES IN „LEPIDIUM CAMPESTRE“ (L.) W. T. AITON (BRASSICACEAE)","authors":"M. Dekić, Amina M. Gusinac","doi":"10.46793/iccbi21.367d","DOIUrl":"https://doi.org/10.46793/iccbi21.367d","url":null,"abstract":"Plant samples of Lepidium campestre (L.) W. T. Aiton (pepperwort) were analyzed in detail by GC and GC-MS. The analysis of the autolysates obtained from inflorescences, stems, leaves, and underground parts and the essential oil obtained by hydrodistillation allowed the identification of a series of glucosinolate degradation products, mainly isothiocyanates and nitriles. Besides previously identified ones in this species, the analyses resulted in the identification of degradation metabolites identified in pepperwort for the first time, and suggested the presence of heptyl glucosinolate, 3- phenylpropyl glucosinolate, glucoiberverin, glucoiberin, sinalbin, glucoerucin, glucoberteroin, gluconasturtiin, glucolepigramin, glucolesquerellin, glucobrassicanapin, and glucotropaeolin in this species as the most likely glucosinolate precursors. The results showed the localized accumulation of glucoberteroin, glucoerucin, and glucolesquerellin in the roots, the plant organ most exposed to pathogens, whereas sinalbin and glucobrassicanapin were accumulated in the reproductive organs and the organs most exposed to herbivores, i.e. in the aerial parts of the plant.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"68 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87457175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Žiko B. Milanović, Edina H. Avdović, M. Antonijević, Z. Marković
In this study, the mechanisms of antiradical activity of the previously synthesized 4,7- dihydroxycoumarin derivative:(E)-3-(1-((4-hydroxyphenyl)amino)ethylidene)-2,4- dioxochroman-7-yl acetate (A-4OH) according to the series of chloromethylperoxy radicals: OOCH2Cl (chloromethylperoxy), OOCHCl2 (dichloromethylperoxy) and OOCCl3 (trichloromethyl peroxy) were investigated. To assess the mechanisms of antiradical activity of A-4OH against chloromethylperoxy radicals, the following mechanistic pathways were examined: Hydrogen Atom Transfer (HAT), Single-Electron Transfer followed by Proton Transfer (SET-PT), and Radical Adduct Formation (RAF). The investigations were performed in water using sophisticated computational methods. The results of the study show that the activity against selected radicals decreases in series •OOCCl3 > •OOCHCl2 > •OOCH2Cl. The results of thermodynamic and kinetic parameters indicate that A-4OH inactivates selected radicals via the HAT mechanism.
{"title":"DIRECT SCAVENGING ACTIVITY OF 4,7-DIHYDROXYCOUMARIN DERIVATIVE TOWARDS SERIES OF CHLOROMETHYLPEROXY RADICALS","authors":"Žiko B. Milanović, Edina H. Avdović, M. Antonijević, Z. Marković","doi":"10.46793/iccbi21.462m","DOIUrl":"https://doi.org/10.46793/iccbi21.462m","url":null,"abstract":"In this study, the mechanisms of antiradical activity of the previously synthesized 4,7- dihydroxycoumarin derivative:(E)-3-(1-((4-hydroxyphenyl)amino)ethylidene)-2,4- dioxochroman-7-yl acetate (A-4OH) according to the series of chloromethylperoxy radicals: OOCH2Cl (chloromethylperoxy), OOCHCl2 (dichloromethylperoxy) and OOCCl3 (trichloromethyl peroxy) were investigated. To assess the mechanisms of antiradical activity of A-4OH against chloromethylperoxy radicals, the following mechanistic pathways were examined: Hydrogen Atom Transfer (HAT), Single-Electron Transfer followed by Proton Transfer (SET-PT), and Radical Adduct Formation (RAF). The investigations were performed in water using sophisticated computational methods. The results of the study show that the activity against selected radicals decreases in series •OOCCl3 > •OOCHCl2 > •OOCH2Cl. The results of thermodynamic and kinetic parameters indicate that A-4OH inactivates selected radicals via the HAT mechanism.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"16 3","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72584784","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Stent implanation is one of the clinical treatments of stenotic arteries. This clinical procedure requires careful planning that considers the geometry of the artery of the particular patient. The numerical simulation can be very useful to analyze the state of the arterial wall during and after this intervention. The numerical model considered within this paper simulates the expansion of the stent and subsequent deformation of the arterial wall using finite element method. This model was validated in literature against clinical data. Within the implementation, the tetrahedral finite elements were used. But, this type of elements can cause inaccuracies and instability during simulations. Within this paper, the stent implantation software was improved by implementing hexahedral finite element mesh and applying an additional remeshing technique in order to ensure better prediction of forces exerted on stent and stress within arterial wall. The benefits of these additions are demonstrated on the simulation of stent implantation with patient-specific coronary artery. This software can be used to analyze quickly the effect of different stent size and position on the state of the arterial wall after the intervention. It represents a valuable and reliable tool for the clinicians that can help them determine the outcome of the stenting intervention and thus improve the patient-specific pre-operative planning process.
{"title":"ADDITION OF REMESHING TECHNIQUE TO THE STENT IMPLANTATION SOFTWARE AND ITS EFFECT ON THE SIMULATION OUTCOME","authors":"T. Djukić, I. Šaveljić, N. Filipovic","doi":"10.46793/iccbi21.267dj","DOIUrl":"https://doi.org/10.46793/iccbi21.267dj","url":null,"abstract":"Stent implanation is one of the clinical treatments of stenotic arteries. This clinical procedure requires careful planning that considers the geometry of the artery of the particular patient. The numerical simulation can be very useful to analyze the state of the arterial wall during and after this intervention. The numerical model considered within this paper simulates the expansion of the stent and subsequent deformation of the arterial wall using finite element method. This model was validated in literature against clinical data. Within the implementation, the tetrahedral finite elements were used. But, this type of elements can cause inaccuracies and instability during simulations. Within this paper, the stent implantation software was improved by implementing hexahedral finite element mesh and applying an additional remeshing technique in order to ensure better prediction of forces exerted on stent and stress within arterial wall. The benefits of these additions are demonstrated on the simulation of stent implantation with patient-specific coronary artery. This software can be used to analyze quickly the effect of different stent size and position on the state of the arterial wall after the intervention. It represents a valuable and reliable tool for the clinicians that can help them determine the outcome of the stenting intervention and thus improve the patient-specific pre-operative planning process.","PeriodicalId":9171,"journal":{"name":"Book of Proceedings: 1st International Conference on Chemo and BioInformatics,","volume":"62 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89474014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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