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Search results for: RATIONAL DRUG DESIGN
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Chemical Biology & Drug Design
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A review on computer‐aided chemogenomics and drug repositioning for rational COVID ‐19 drug discovery
PublicationApplication of materials capable of energy harvesting to increase the efficiency and environmental adaptability is sometimes reflected in the ability of discovery of some traces in an environment―either experimentally or computationally―to enlarge practical application window. The emergence of computational methods, particularly computer-aided drug discovery (CADD), provides ample opportunities for the rapid discovery and development...
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A novel degree-hour method for rational design loading
PublicationCooling degree-hours (CDH) received the broadest application in evaluation of the ambient air cooling efficiency in power engineering (engine intake air cooling systems) and air conditioning. The current CDH numbers are defined as a drop in air temperature multiplied by associated time duration of performance and their summarized annual number is used to estimate the annual effect achieved due to sucked air cooling in power plants...
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Towards Rational Biosurfactant Design—Predicting Solubilization in Rhamnolipid Solutions
PublicationThe efficiency of micellar solubilization is dictated inter alia by the properties of the solubilizate, the type of surfactant, and environmental conditions of the process. We, therefore, hypothesized that using the descriptors of the aforementioned features we can predict the solubilization efficiency, expressed as molar solubilization ratio (MSR). In other words, we aimed at creating a model to find the optimal surfactant and...
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Rational design, synthesis and biological evaluation of thiadiazinoacridines: a new class of antitumor agents.
PublicationZsyntetyzowano serię związków o potencjalnej zdolności do wiązania się z DNA z grupy tiadiazinoakrydyn poprzez cyklizację odpowiednich pochodnych 9-imino-4-nitro-9,10-dihydroakrydyny. Zbadano ich zdolność do wiązania się z DNA oraz cytotoksyczność względem kilku linii komórek nowotworwych. Badania aktywności przeciwnowotworowej wobec białaczki P388 wskazały na zgodność tych wyników z wynikami cytotoksyczności in vitro. Wykazano,...
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Letters in Drug Design & Discovery
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Recycled rubber wastes-based polymer composites with flame retardancy and electrical conductivity: Rational design, modeling and optimization
PublicationPolymer recycling techniques experience a maturity period of design and application. Rubbers comprise a high proportion of polymer wastes, highly flammable and impossible to re-melt. Polymer composites based on ground tire rubber (GTR) and ethylene-vinyl acetate copolymer (EVA) containing carbon black (CB) (1–50 phr), with variable EVA/GTR weight composition (10/90, 25/75, 50/50, 75/25 and 90/10), and processing temperature (Low:...
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Current Computer-Aided Drug Design
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Function and Frustration of Multi-Drug ABC Exporter Protein and Design of Model Proteins for Drug Delivery Using Protein Hydration Thermodynamics
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Elastic-contractile model proteins: Physical chemistry, protein function and drug design and delivery
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