computational method
Dotaz
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Virtual screening makes it possible to design and then test up to millions of structures. On the other hand, not every virtual structure can readily be prepared and tested in reality. Therefore, it is necessary to exclude unsuitable candidates, ideally at the beginning of virtual screening campaign. Three main approaches are used to filter out synthetically unfeasible structures: similarity to starting material, retrosynthetic route and complexity of the structure. These techniques vary in computational demands; they can therefore be used in various stages of screening, and/or combined to improve estimation of synthetic feasibility.
- Klíčová slova
- virtuální screening, syntetická dostupnost, komplexita, retrosyntetická analýza, syntetizovatelnost, chemický prostor,
- MeSH
- chemické databáze MeSH
- farmaceutická chemie MeSH
- objevování léků MeSH
- počítačová simulace * MeSH
- příprava léků MeSH
- racionální návrh léčiv MeSH
- techniky syntetické chemie MeSH
- Publikační typ
- práce podpořená grantem MeSH
Enzymes are in high demand for very diverse biotechnological applications. However, natural biocatalysts often need to be engineered for fine-tuning their properties towards the end applications, such as the activity, selectivity, stability to temperature or co-solvents, and solubility. Computational methods are increasingly used in this task, providing predictions that narrow down the space of possible mutations significantly and can enormously reduce the experimental burden. Many computational tools are available as web-based platforms, making them accessible to non-expert users. These platforms are typically user-friendly, contain walk-throughs, and do not require deep expertise and installations. Here we describe some of the most recent outstanding web-tools for enzyme engineering and formulate future perspectives in this field.
- MeSH
- biotechnologie * MeSH
- internet * MeSH
- rozpustnost MeSH
- výpočetní biologie MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- přehledy MeSH
The determination of antimicrobial activity by plate method was modified by assessment of microbial concentration in substrate via computational analysis of coloured images of plates with microorganisms. The method was demonstrated on agar plates with Lactobacillus helveticus CH-1 (white colonies in MRS agar), Rhodococcus sp. (pink colonies in LB agar), GMO Escherichia coli BL21 (DE3) (pink fluorescent colonies in LB agar), and Bacillus amyloliquefaciens 3129 (decoloratization of Lugol solution) and successfully applied to determination of light induced antimicrobial activity of surfaces of silica gels with entrapped 5,10,15,20-tetrakis(N-methylpyridinium-4-yl)porphyrin.
AIM: The aim of the study was to develop a computational module for the prediction of compressive force on the L4/L5 disc suitable for use in field settings. METHOD: The value of compressive force is intended to be used as a proxy measure of the mechanical burden of low-back when performing work activities. The compressive force predicted by the module in a particular worker should be compared with the NIOSH limit value of 3,400 N for the assessment of lumbar spine load during manual lifting tasks. Exceeding the limit will be considered as the fulfilment of "hygienic criterion" that should be met to acknowledge low-back disorder as an occupational disease. To develop the computational module we used the ergonomic software TECNOMATIX Classic Jack taking into account the anthropometric parameters of a worker and ergonomic parameters of his/her work activity. RESULTS: We calculated compressive forces on the L4/L5 disc in about 1,300 simulated combinations of various factors influencing compressive force. Parameters which turned out to be crucial for the compression of L4/L5 disc were included in the computational algorithm. CONCLUSION: Our study was primarily aimed at the assessment of lumbar disorders as occupational diseases. Moreover, the study can contribute to the recommendation of preventive measures to decrease health risks in occupations associated with the overload of low-back region. The graphic maps generated by the computational module enable a fast and exact analysis of particular job.
- MeSH
- algoritmy MeSH
- antropometrie MeSH
- bederní obratle fyziologie MeSH
- biomechanika MeSH
- ergonomie MeSH
- lidé MeSH
- lumbalgie epidemiologie patofyziologie MeSH
- národní institut pro bezpečnost a zdraví při práci (USA) MeSH
- nemoci z povolání epidemiologie patofyziologie MeSH
- postura těla fyziologie MeSH
- posuzování zdravotní způsobilosti MeSH
- prediktivní hodnota testů MeSH
- software MeSH
- zatížení muskuloskeletálního systému fyziologie MeSH
- Check Tag
- lidé MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- Geografické názvy
- Česká republika MeSH
- Spojené státy americké MeSH
