A5092635429- Synthesis and biological activity
- Machine Learning in Materials Science
- Synthesis of Organic Compounds
- Ocean Acidification Effects and Responses
- Protein Structure and Dynamics
- Advanced Chemical Physics Studies
- Bioactive natural compounds
University of Chemistry and Technology, Prague
2023-2024
The potential of molecular simulations is limited by their computational costs. There often a need to accelerate using some the enhanced sampling methods. Metadynamics applies history-dependent bias that disfavors previously visited states. To apply metadynamics, it necessary select few properties system─collective variables (CVs) can be used define potential. Over past years, there have been emerging opportunities for machine learning and, in particular, artificial neural networks within...
The role of genomic variants in disease has expanded significantly with the advent advanced sequencing techniques. rapid increase identified led to many being classified as Variants Uncertain Significance or having conflicting evidence, posing challenges for their interpretation and characterization. Additionally, current methods predicting pathogenic often lack insights into underlying molecular mechanisms. Here, we introduce MAVISp ( M ulti-layered A ssessment V arIants by S tructure p...
In this work, we report the application of Buchwald-Hartwig amination for preparation new derivatives quercetin and luteolin. Our investigation delves into impact aniline moiety on antioxidant, anti-inflammatory activity, cytotoxicity, ability flavonoids to modulate drug-resistance mechanisms in bacteria. The activity disappeared after introduction cytotoxicity remained low. Although luteolin bacterial resistance antibiotics has already been published, is first molecular mechanism process....