Computational methodologies
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elektronický časopis
- MeSH
- modely neurologické MeSH
- neurovědy přístrojové vybavení MeSH
- počítačová simulace MeSH
- počítačové metodologie MeSH
- Konspekt
- Patologie. Klinická medicína
- NLK Obory
- neurologie
- neurovědy
- NLK Publikační typ
- elektronické časopisy
This review defines metabolomics and clarifies its history and significance. Various strategies of metabolomics research are described together with their main application fields. The review focuses on the methods of sample preparation and on the analytical methodologies that are most frequently used in metabolomic studies NMR, MS, GC/MS, HPLC/MS and CE/MS. Practical importance of metabolomics and its role in system biology are mentioned as well.
Over the past few decades, major advances in the field of molecular biology, coupled with advances in genomic technologies, have led to an explosive growth in the biological data generated by the scientific community. The critical need to process and analyze such a deluge of data and turn it into useful knowledge has caused bioinformatics to gain prominence and importance. Bioinformatics is an interdisciplinary research area that applies techniques, methodologies, and tools in computer and information science to solve biological problems. In Nigeria, bioinformatics has recently played a vital role in the advancement of biological sciences. As a developing country, the importance of bioinformatics is rapidly gaining acceptance, and bioinformatics groups comprised of biologists, computer scientists, and computer engineers are being constituted at Nigerian universities and research institutes. In this article, we present an overview of bioinformatics education and research in Nigeria. We also discuss professional societies and academic and research institutions that play central roles in advancing the discipline in Nigeria. Finally, we propose strategies that can bolster bioinformatics education and support from policy makers in Nigeria, with potential positive implications for other developing countries.
- MeSH
- výpočetní biologie * výchova MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Research Support, N.I.H., Extramural MeSH
- Geografické názvy
- Nigérie MeSH
- MeSH
- filozofie MeSH
- kognice * MeSH
- lidé MeSH
- logika MeSH
- management znalostí MeSH
- metody pro podporu rozhodování MeSH
- počítačová simulace trendy využití MeSH
- počítačové metodologie * MeSH
- sociologie MeSH
- teoretické modely MeSH
- znalosti * MeSH
- Check Tag
- lidé MeSH
- Publikační typ
- práce podpořená grantem MeSH
x, 284 s. : il., tab. ; 25 cm
- MeSH
- hmotnostní spektrometrie metody MeSH
- proteomika metody MeSH
- výpočetní biologie MeSH
- Publikační typ
- monografie MeSH
- Konspekt
- Biochemie. Molekulární biologie. Biofyzika
- NLK Obory
- biochemie
Herbal medications have an extensive history of use in treating various diseases, attributed to their perceived efficacy and safety. Traditional medicine practitioners and contemporary healthcare providers have shown particular interest in herbal syrups, especially for respiratory illnesses associated with the SARS-CoV-2 virus. However, the current understanding of the pharmacokinetic and toxicological properties of phytochemicals in these herbal mixtures is limited. This study presents a comprehensive computational analysis utilizing novel approach methodologies (NAMs) to investigate the pharmacokinetic and toxicological profiles of phytochemicals in herbal syrup, leveraging in-silico techniques and prediction tools such as PubChem, SwissADME, and Molsoft's database. Although molecular dynamics, docking, and broader system-wide analyses were not considered, future studies hold potential for further investigation in these areas. By combining drug-likeness with molecular simulation, researchers identify diverse phytochemicals suitable for complex medication development examining their pharmacokinetic-toxicological profiles in phytopharmaceutical syrup. The study focuses on herbal solutions for respiratory infections, with the goal of adding to the pool of all-natural treatments for such ailments. This research has the potential to revolutionize environmental and alternative medicine by leveraging in-silico models and innovative analytical techniques to identify novel phytochemicals with enhanced therapeutic benefits and explore network-based and systems biology approaches for a deeper understanding of their interactions with biological systems. Overall, our study offers valuable insights into the computational analysis of the pharmacokinetic and toxicological profiles of herbal concoction. This paves the way for advancements in environmental and alternative medicine. However, we acknowledge the need for future studies to address the aforementioned topics that were not adequately covered in this research.
- Publikační typ
- časopisecké články MeSH
Needle-shaped crystals are a common occurrence in many pharmaceutical and fine chemicals processes. Even if the particle size distribution (PSD) obtained in a crystallization step can be controlled by the crystal growth kinetics and hydrodynamic conditions, further fluid-solid separation steps such as filtration, filter washing, drying, and subsequent solids handling can often lead to uncontrolled changes in the PSD due to breakage. In this contribution we present a combined computational and experimental methodology for determining the breakage kernel and the daughter distribution functions of needle-shaped crystals, and for population balance modeling of their breakage. A discrete element model (DEM) of needle-shaped particle breakage was first used in order to find out the appropriate types of the breakage kernel and the daughter distribution functions. A population balance model of breakage was then formulated and used in conjunction with experimental data in order to determine the material-specific parameters appearing in the breakage functions. Quantitative agreement between simulation and experiment has been obtained.
elektronický časopis
- Konspekt
- Lékařské vědy. Lékařství
- NLK Obory
- lékařská informatika
- NLK Publikační typ
- elektronické časopisy
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, the complexity of quantum mechanics remains hard to appease. The advent of quantum computation brings new pathways to navigate this challenging and complex landscape. By manipulating quantum states of matter and taking advantage of their unique features such as superposition and entanglement, quantum computers promise to efficiently deliver accurate results for many important problems in quantum chemistry, such as the electronic structure of molecules. In the past two decades, significant advances have been made in developing algorithms and physical hardware for quantum computing, heralding a revolution in simulation of quantum systems. This Review provides an overview of the algorithms and results that are relevant for quantum chemistry. The intended audience is both quantum chemists who seek to learn more about quantum computing and quantum computing researchers who would like to explore applications in quantum chemistry.
