Use Of Computational Tools Research Articles

Disease spreading modeling and analysis: a survey.

The control of the diffusion of diseases is a critical subject of a broad research area, which involves both clinical and political aspects. It makes wide use of computational tools, such as ordinary differential equations, stochastic simulation frameworks and graph theory, and interaction data, from molecular to social granularity levels, to model the ways diseases arise and spread. The coronavirus disease 2019 (COVID-19) is a perfect testbench example to show how these models may help avoid severe lockdown by suggesting, for instance, the best strategies of vaccine prioritization. Here, we focus on and discuss some graph-based epidemiological models and show how their use may significantly improve the disease spreading control. We offer some examples related to the recent COVID-19 pandemic and discuss how to generalize them to other diseases.

Research Hotbeds: A Practice for Scientific Development in Universities

The study carried out seeks to explain how the seedbeds; they are part of the formative research program of the universities to fine-tune research methods, strengthen critical thinking; problem solving and promoting innovation. In this sense, the study was developed under the quantitative approach of cross-sectional scope; descriptive-correlational level; with the non-probabilistic-intentional sampling type. With the participation of 1116 university students of the formative research program. Obtaining as a result that the relevant point that the training sessions in the framework of the formative research showed to the research hotbeds is that they were related to the particular interest of the participants for an effective management of the bibliographic reference managers. There is an interest in accessing scientific databases; and optimally handle software such as Zotero, EndNote and Mendeley; in order to manage scientific information through storage, organization, managing citations and bibliographic references. Coming to the conclusion that the seedbeds represent in the formative research of the universities; a program to stimulate the development of research skills in students of various cycles through the development of courses related to research methodology, scientific writing, use of computer tools for managing references.

Traffic Simulation with Open-Source and Commercial Traffic Microsimulators: A Case Study

The analysis of traffic problems in large urban centers often requires the use of computational tools, which give the possibility to make a more detailed analysis of the issue, suggest solutions, predict behaviors and, above all, support efficient decision-making. Transport microsimulation software programs are a handy set of tools for this type of analysis. This research paper shows a case study where functions and limitations of Aimsun version 8.2.0, a commercial-like European software and Sumo version 1.3.1, a European open-source software, are presented. The input and output data are similar in both software and the interpretation of results is quite intuitive for both, as well. However, Aimsun's graphical interface interprets results more user-friendly, because Sumo is an open-access software presented as an effective alternative tool for transport modeling.

ISSUES OF USING NEW INFORMATION AND COMMUNICATION TECHNOLOGIES IN TEACHING THE COURSE "METHODS OF TEACHING BIOLOGY" AT UNIVERSITIES

The article covers current issues of using new information and communication technologies in teaching the course “Methods of teaching biology” at universities. The principles and criteria for the selection and use of computer tools, the conditions of their integrated use are given.

Computational Aspects of Characteristic Mode Decomposition: An overview

Nearly all practical applications of the theory of characteristic modes (CMs) involve the use of computational tools. Here in Paper 2 of this Series on CMs, we review the general transformations that move CMs from a continuous theoretical framework to a discrete representation compatible with numerical methods. We also review several key topics related to computational CMs, including modal tracking, dynamic range, code validation, electrically large problems, and non-PEC techniques.

QwikMD 2.0: bridging the gap between sequence, structure, and protein function

The use of computational tools for structural biology has steadily increased over the past decades. Particularly, artificial intelligence (AI) based methods of biomolecular structure prediction are revolutionizing structural biology. Additionally, the development of more efficient molecular dynamics (MD) algorithms; the substantial growth in our access to more powerful hardware; and the improvement of the molecular force fields, have all contributed to make MD an indispensable tool for structural biologists.

Cost-Benefit Analysis of the Implementation of an Integrated Production Software in the Raw Materials Sector of A Pharmaceutical Industry

The pharmaceutical industry currently has computer systems that seek to optimize processes and allow the maximum performance of its resources through the use of computer tools. The objective of the work was to determine the costs and benefits of two different software in management of raw materials for the pharmaceutical industry. Methods: observational, descriptive, cross-sectional, study that compared ONDANET and SAP software in positive and negative costs inferred in the implementation of the tools and the benefits in terms of the profitability of the management of raw materials for the elaboration of pharmaceutical products. Results: it has been observed by using direct costs and benefits that the benefit-cost ratio of the SAP software implementation yielded a result of 15.37, whereas the ONDANET software presented a cost-benefit ratio of 0.05, which could have been demonstrated Conclusion: A widely favorable cost-benefit ratio was found for SAP Software compared to the previously used ONDANET Software, indicating that the new software used is profitable. It is desirable to periodically carry out this type of analysis to guarantee not only that the Pharmaceutical Industry has a greater profitability, without also being able to provide its products with continuity and at affordable prices for the population.

Systems biology–the transformative approach to integrate sciences across disciplines

Abstract Life science is the study of living organisms, including bacteria, plants, and animals. Given the importance of biology, chemistry, and bioinformatics, we anticipate that this chapter may contribute to a better understanding of the interdisciplinary connections in life science. Research in applied biological sciences has changed the paradigm of basic and applied research. Biology is the study of life and living organisms, whereas science is a dynamic subject that as a result of constant research, new fields are constantly emerging. Some fields come and go, whereas others develop into new, well-recognized entities. Chemistry is the study of composition of matter and its properties, how the substances merge or separate and also how substances interact with energy. Advances in biology and chemistry provide another means to understand the biological system using many interdisciplinary approaches. Bioinformatics is a multidisciplinary or rather transdisciplinary field that encourages the use of computer tools and methodologies for qualitative and quantitative analysis. There are many instances where two fields, biology and chemistry have intersection. In this chapter, we explain how current knowledge in biology, chemistry, and bioinformatics, as well as its various interdisciplinary domains are merged into life sciences and its applications in biological research.

Data Science in Social Politics with Particular Emphasis on Sentiment Analysis

The social network Twitter has become a way of promoting opinions that have not gone unnoticed in current societies' social and political events. This research focuses on performing sentiment analysis of the publications on the social network Twitter from March 2021 to August 2021 to analyze users' feelings, reactions, and perceptions regarding the 2021 National Strike in Cali-Colombia, through techniques based on Text Mining and Machine Learning. A five stages methodology is proposed, which is composed of: data set identification, data extraction, data pre-processing, data processing, and results. This work intends to serve as a basic methodological instrument for future research implementing the use of computational tools, particularly sentiment analysis, to identify and analyze behavior patterns based on information related to citizens' reactions in social networks.

Practice of local antibiotic resistance monitoring at hospitals in various regions of the Russian Federation

Objective. To analyze the features of local antibiotic resistance monitoring at hospitals in the Russian Federation. Materials and Methods. The study involved a survey of 305 institutions. The duration of data collection was 1 year (March 2020 – April 2021). The responses received were analyzed using the «R» programming language. Special packages were used for data processing and calculation of confidence intervals. Results were assessed by descriptive analysis with calculation of absolute and relative frequencies, and 95% confidence intervals according to the Wilson method. Frequencies were compared using Fisher’s exact test. The significance level α was set at 0.05. Results. Hospitals at various levels of organization participated in the survey. Data on local epidemiology of antibiotic resistance was available for 54.1% of institutions. The use of computer tools to automate the collection and analysis of antibiotic resistance monitoring data was noted by 26.23%. The implementation of an antimicrobial management system in the work of a medical center was confirmed by 25.3%. Data on identification of pathogens and antibiotic susceptibility test were available in the LIS/MIS – 12.46%. Over 70% of participants indicated that they update interpretation criteria annually. Storage of the AST results for more than 1 year was implemented by over 90% of hospitals. Availability of local antimicrobial therapy protocols was confirmed by 34.75% of the respondents. Conclusions. Access to data on the local epidemiology of antimicrobial resistance was unavailable for most specialists. Insufficient use of special tools to automate the collection and evaluation of antimicrobial resistance data has been identified. Implementation of an antimicrobial stewardship program and development of local antimicrobial therapy protocols were in a limited number of institutions. The data obtained indicate significant problems in the systemic organization of local antibiotic resistance monitoring.

MOF/COF hybrids as next generation materials for energy and biomedical applications.

The rapid increase in the number and variety of metal organic frameworks (MOFs) and covalent organic frameworks (COFs) has led to groundbreaking applications in the field of materials science and engineering. New MOF/COF hybrids combine the outstanding features of MOF and COF structures, such as high crystallinities, large surface areas, high porosities, the ability to decorate the structures with functional groups, and improved chemical and mechanical stabilities. These new hybrid materials offer promising performances for a wide range of applications including catalysis, energy storage, gas separation, and nanomedicine. In this highlight, we discuss the recent advancements of MOF/COF hybrids as next generation materials for energy and biomedical applications with a special focus on the use of computational tools to address the opportunities and challenges of using MOF/COF hybrids for various applications.

DEVELOPMENT OF THE COLLECTIVE INFRASTRUCTURE OF A MUNICIPAL ENTERPRISE IN THE DIGITAL ECONOMY

At present, the widespread introduction and use of information technologies is the main trend that determines the development of the national industry in the digital economy. An indisputable fact is that the use of computer tools and information systems in the management of a research and production company at this stage of economic development provides a number of advantages, namely, in competition. The use of computerized information systems can significantly improve the technical and financial performance of the company. Today information, especially financial information, is not only a resource, but also an innovative product. The article analyzes and substantiates the main directions of development of various types of support, information and data processing and related financial resources for the automation of scientific and production processes. The impact of digitalization of technologies and management techniques on the economic performance of scientific and production processes is assessed. The importance of introducing modern and economical information technologies into the processes of business functions is realized. The analysis revealed the main trends in the development of the business management system. Maintaining the required level of resources is ensured through the use of functional subsystems. They perform their tasks common to the entire financial information system. The processes of development and management of scientific and production processes in the digital economy are closely related to the concept of "economic information system", which is a set of software, technical, organizational and personal tools combined into a single information system for the purpose of collecting, storing, processing and transferring financial information required to perform business management functions.

USE OF COMPUTER TOOLS TO DEVELOP MOTIVATION OF STUDENTS TO STUDY MATHEMATICS: CRITERIA OF EFFICIENCY

The article considers the problem of development of cognitive activity of students in mathematics lessons. The peculiarities of the use of the formative system of assessment in the process of teaching mathematics with the use of computer tools in the context of the tasks of personality-oriented learning. The main risk factors for increasing the mathematical anxiety of students are identified. The pedagogical factors of motivation development and increase of interest in learning, development of mathematical thinking and reduction of mathematical anxiety due to the development of methods to increase the clarity of learning and cognitive activity of students related to the use of computer tools are substantiated. The criteria are substantiated and the indicators of assessment of the development of cognitive activity of students of 7‒9 grades of gymnasiums in the process of teaching mathematics with the use of computer tools are distinguished: motives of students learning at school; interest in studying the study of mathematics (algebra and geometry); success in the study of mathematics (algebra and geometry); motivation to study mathematical disciplines; mathematical anxiety. A method of assessing the impact of the use of computer tools to study certain topics and sections of mathematics in grades 7‒9 in general secondary education, which will increase the motivation of students to study the subject and reduce the level of mathematical anxiety of students. The results are presented and the dynamics of the indicators of the experimental influence of the use of computer interactive tools on the motivation of students to study mathematics is analyzed.
 Keywords: personality-oriented learning; mathematical disciplines; mathematical anxiety; pedagogical conditions; mathematics teaching aids; motivation to study mathematics; interactive computer learning tools; success in the study of mathematics.

Effect of wall modifications in a vortex shedding-based mechanical micromixer for heat/mass exchange

Despite the advances achieved to date in micromechanics, the resources needed to develop&test new designs may be a drawback for reduced scale engineering applications. In this sense, the use of computational tools allows to test multiple designs without the need to build a prototype physically and predict the performance of passive elements. The objective of the present paper is to test numerically the performance of different micro heat/mass exchanger designs composed by passive mechanical elements: a single pillar object leading to vortex shedding in the centre of a microchannel and microchannel wall modifications that can modify the detached oscillatory flow. To that aim, several side wall modifications (squared, triangular and circular cavities&protrusions) are tested. The final aim is to promote and enhance the thermal/molecular mixing promoted by the vortex shedding, thus increasing the homogeneity and the mixing efficiency. It is concluded that wall modifications with triangular cavities are able to increase the mixing efficiency more than a 2.3%. Also, this static fluid–structure interaction may boost/suppress vortex shedding, so it is important to predict the performance beforehand for any related application.

Current and Emerging Tools of Computational Biology To Improve the Detoxification of Mycotoxins.

Biological organisms carry a rich potential for removing toxins from our environment, but identifying suitable candidates and improving them remain challenging. We explore the use of computational tools to discover strains and enzymes that detoxify harmful compounds. In particular, we focus on mycotoxins-fungus-produced toxins that contaminate food and feed-and biological enzymes that are capable of rendering them less harmful. We discuss the use of established and novel computational tools to complement existing empirical data in three directions: discovering the prospect of detoxification among underexplored organisms, finding important cellular processes that contribute to detoxification, and improving the performance of detoxifying enzymes. We hope to create a synergistic conversation between researchers in computational biology and those in the bioremediation field. We showcase open bioremediation questions where computational researchers can contribute and highlight relevant existing and emerging computational tools that could benefit bioremediation researchers.

Assessing the Views of Professionals, Patients, and Care Partners Concerning the Use of Computer Tools in Memory Clinics: International Survey Study.

BackgroundComputer tools based on artificial intelligence could aid clinicians in memory clinics in several ways, such as by supporting diagnostic decision-making, web-based cognitive testing, and the communication of diagnosis and prognosis.ObjectiveThis study aims to identify the preferences as well as the main barriers and facilitators related to using computer tools in memory clinics for all end users, that is, clinicians, patients, and care partners.MethodsBetween July and October 2020, we sent out invitations to a web-based survey to clinicians using the European Alzheimer’s Disease Centers network and the Dutch Memory Clinic network, and 109 clinicians participated (mean age 45 years, SD 10; 53/109, 48.6% female). A second survey was created for patients and care partners. They were invited via Alzheimer Europe, Alzheimer’s Society United Kingdom, Amsterdam Dementia Cohort, and Amsterdam Aging Cohort. A total of 50 patients with subjective cognitive decline, mild cognitive impairment, or dementia (mean age 73 years, SD 8; 17/34, 34% female) and 46 care partners (mean age 65 years, SD 12; 25/54, 54% female) participated in this survey.ResultsMost clinicians reported a willingness to use diagnostic (88/109, 80.7%) and prognostic (83/109, 76.1%) computer tools. User-friendliness (71/109, 65.1%); Likert scale mean 4.5, SD 0.7), and increasing diagnostic accuracy (76/109, 69.7%; mean 4.3, SD 0.7) were reported as the main factors stimulating the adoption of a tool. Tools should also save time and provide clear information on reliability and validity. Inadequate integration with electronic patient records (46/109, 42.2%; mean 3.8, SD 1.0) and fear of losing important clinical information (48/109, 44%; mean 3.7, SD 1.2) were most frequently indicated as barriers. Patients and care partners were equally positive about the use of computer tools by clinicians, both for diagnosis (69/96, 72%) and prognosis (73/96, 76%). In addition, most of them thought favorably regarding the possibility of using the tools themselves.ConclusionsThis study showed that computer tools in memory clinics are positively valued by most end users. For further development and implementation, it is essential to overcome the technical and practical barriers of a tool while paying utmost attention to its reliability and validity.

The (non)sense of diagnostic computer tools in memory clinics: An international survey assessing the views of clinicians, patients and caregivers

AbstractBackgroundComputer tools aid clinicians by combining test results and facilitating interpretation, in reaching decisions and communication, on both diagnosis and prognosis. Nevertheless, to date, such tools are hardly used in daily clinical practice. To optimally meet the needs of end‐users, as a prerequisite for further development and implementation of computer tools, we set out to identify barriers and facilitators for the use of computer tools in memory clinics according to clinicians. In addition, we aimed to synthesize the opinions of patients and caregivers about this topic.MethodsBetween July and October 2020, 109 European clinicians (45±10y, 49% F) completed an online survey on their views regarding the use of diagnostic and prognostic tools. Questions related to the willingness of using tools and factors that would hinder or stimulate the use. Furthermore, 50 European patients with SCD, MCI or dementia (73±8y, 34% F) and 46 caregivers (65±12y, 54% F) completed an alternative survey focused on their opinion.ResultsThe vast majority of clinicians reported a willingness to use diagnostic (80%) and prognostic (77%) computer tools. Increasing diagnostic accuracy was reported as the main factor to stimulate the use of a tool. In addition, clinicians indicated that tools should be easy to understand, time‐saving, and providing clear information on reliability and validity (Fig 1). Inadequate integration with electronic patient files and fear of losing important clinical information were most frequently indicated as barriers (Fig 1). Patients and caregivers were also positive about the use of computer tools by clinicians, both for diagnosis (71%) and prognosis (77%). They viewed computer tools as an addition to the current way of working, appropriate to modern times (Fig 2).ConclusionThis study shows that most end‐users are in favor of using computer tools in memory clinics, for diagnosis and prognosis. In order to stimulate implementation of computer tools, it is key to maximize the extracted information and to optimize integration with electronic patient files, while simultaneously provide clear information about reliability and validity. These insights pave the way for the further development of computer tools that meet the needs of end‐users and, consequently, successful implementation.

ВІТЧИЗНЯНИЙ ДОСВІД ВИКОРИСТАННЯ ІНФОРМАЦІЙНО-ЦИФРОВИХ ТЕХНОЛОГІЙ ДЛЯ ОЦІНЮВАННЯ РЕЗУЛЬТАТИВНОСТІ НАУКОВО-ПЕДАГОГІЧНИХ ДОСЛІДЖЕНЬ

The article considers the domestic experience of using information and digital technologies to evaluate the effectiveness of scientific and pedagogical research. The problem of quality and efficiency of scientific and pedagogical research, evaluation of their effectiveness using ICT is an important area for the domestic system of higher education and science. The digital transformation of society, the digital age of the use of computer tools significantly affect the requirements for tools for evaluating the effectiveness of scientific and pedagogical research. The author's interpretation of the concepts «information and digital technologies» and «evaluation of the effectiveness of scientific and pedagogical research» is offered. In particular, information and digital technologies are understood as a set of electronic tools, systems, devices, and resources that generate, store, or process data, as well as technologies for developing information systems and building communication networks. Under the evaluation of the effectiveness of scientific and pedagogical research using information and analytical systems, we will understand the definition of general indicators of scientific and pedagogical activity: several publications and citations in scientometric databases, availability of author profiles of researchers, ranking and rating of scientific and pedagogical workers, departments/laboratories/departments, institutions and establishments, information about achievements, list of publications, victories of students under the guidance, etc. The analysis of methods allowed establishing that the evaluation does not take into account such scientific products as textbooks, manuals, textbooks, glossaries, dictionaries, scientific reference books, bibliographic indexes, scientific catalogs, electronic resources, databases, etc. It is necessary to find new methods, approaches, and methods for systematic, complete, and objective evaluation of scientific and pedagogical research. The prospect of further research will be to determine the criteria and indicators for evaluating the effectiveness of scientific and pedagogical research using information and digital technologies.

International legal regulation of transnational cybercrime in cyberspace

The article considers the international legal regulation of combating cybercrime, which is considered as a transnational phenomenon. In the group of transnational crimes, along with drug trafficking, terrorist acts, money laundering, illegal import of migrants, human trafficking, firearms trafficking, counterfeiting, etc., cybercrimes play an important role in terms of public harm, unprecedented and rapid growth. The mechanisms and directions of the fight against cybercrime developed by international criminal law are studied, among which the international legal regulation is of fundamental importance, and difficulties in defining the concepts of "cybercrime" and "computer crimes" are noted. The classification of types of cybercrimes is given and their most characteristic features are revealed.
 The author analyzes the international normative documents that form the legal basis for regulating relations in the field of international cybercrime, among which the most prominent are conventions, including the UN Convention against Transnational Organized Crime of November 15, 2000, the Council of Europe Convention on Cybercrime of November 23, 2001 and Additional Protocol to it of January 28, 2003. The obligations of states to criminalize cybercrime in national legislation are analyzed, the types of illegal actions related to cybercrime are considered, in particular the main four groups of crimes classified in the 2001 Cybercrime Convention by Gender object and on specific grounds of the object of encroachment: 1) crimes against confidentiality, integrity and availability of computer data and systems; 2) offenses related to the use of computer tools; 3) offenses related to the content of data; 4) offenses related to infringement of copyright and compatible rights, as well as additional types of liability and sanctions (attempt, complicity). The Protocol to the 2003 Cybercrime Convention expands this range of crimes and contains obligations to criminalize the following acts: distribution of racist and xenophobic material through computer systems. The limitation of the 2001 Convention on Cybercrime, adopted by the Council of Europe, and the need to adopt a universal instrument that would significantly increase the fight against cybercrime are noted.

Metabolomics and Molecular Networking to Characterize the Chemical Space of Four Momordica Plant Species.

Momordica plant species (Cucurbitaceae), have been used for centuries in traditional medicine and for nutritional purposes. Plants from this family are thus claimed to be phytochemically rich, representing an inexhaustible source of natural products. However, the chemical space of these Momordica species has not yet been fully decoded, and due to the inherent complexity of plant metabolomes, the characterization of the Momordica phytochemistry remains challenging. Thus, in this study we propose the use of molecular networking to unravel the molecular families within the metabolomes of four Momordica species (M. cardiospermoides, M. balsamina, M. charantia and M. foetida) and highlight the relevance of molecular networking in exploring the chemotaxonomy of these plants. In silico annotation tools (Network Annotation Propagation and DEREPLICATOR) and an unsupervised substructure identification tool (MS2LDA) were also explored to complement the classical molecular networking output and integration using MolNetEnhancer within GNPS. This allowed for the visualisation of chemical classes and the variety of substructures within the molecular families. The use of computational tools in this study highlighted various classes of metabolites, such as a wide range of flavonoids, terpenoids and lipids. Herein, these species are revealed to be phytochemically rich plants consisting of many biologically active metabolites differentially distributed within the different species, with the metabolome of M. cardiospermoides dereplicated in this paper for the first time.