A5061867632- Metabolomics and Mass Spectrometry Studies
- Protein Structure and Dynamics
- Innovative Microfluidic and Catalytic Techniques Innovation
- Spectroscopy and Quantum Chemical Studies
- PARP inhibition in cancer therapy
- Chemical Synthesis and Analysis
- Inflammasome and immune disorders
- High-pressure geophysics and materials
- Membrane Separation and Gas Transport
- Hip and Femur Fractures
- COVID-19 Clinical Research Studies
- SARS-CoV-2 and COVID-19 Research
- Machine Learning in Bioinformatics
- Lipid Membrane Structure and Behavior
- Supramolecular Chemistry and Complexes
- Cell Image Analysis Techniques
- Nanoparticle-Based Drug Delivery
- COVID-19 and healthcare impacts
- Advanced biosensing and bioanalysis techniques
- Antimicrobial Peptides and Activities
- Supramolecular Self-Assembly in Materials
- RNA and protein synthesis mechanisms
- Phase Equilibria and Thermodynamics
- Adipokines, Inflammation, and Metabolic Diseases
Universidade de Santiago de Compostela
2020-2025
Center for Research in Molecular Medicine and Chronic Diseases
2024
Centro Singular de Investigación en Química Biológica y Materiales Moleculares
2022
Abstract Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their applications often limited by the lack of suitable training data in programmatically accessible format. Here we propose an effective solution to make scattered various locations and formats for data-driven machine learning using overlay databank To demonstrate practical relevance such approach, present NMRlipids Databank—a community-driven, open-for-all database featuring programmatic...
The synergistic relationships between Cancer, Aging, and Infection, here referred to as the CAIn Triangle, are significant determinants in numerous health maladies mortality rates. CAIn-related pathologies exhibit close correlations with each other share two common underlying factors: persistent inflammation anomalous lipid concentration profiles membranes of affected cells. This study provides a comprehensive evaluation most pertinent interconnections within addition examining relationship...
Surface-pressure–area-per-molecule (π–A) isotherms provide useful mechanical, molecular, and affinity information about surfactant monolayers, especially lipid monolayers at air–water interface. However, significant discrepancies are seen between the reported experimental π–A curves even for same composition. We believe a major source of these differences may lie in estimation amount interface, consequent A. In this work, we propose simple method to harmonize area-per-lipid by combining...
Cellular membrane lipid composition is implicated in diseases and major biological functions cells, but membranes are difficult to study experimentally due their intrinsic disorder complex phase behaviour. Molecular dynamics (MD) simulations have been useful understanding systems, they require significant computational resources often suffer inaccuracies model parameters. Applications of data-driven machine learning methods, currently revolutionising many fields, limited systems the lack...
Host defense peptides (HDPs) are short cationic that play a key role in the innate immune response of all living organisms. Their action mechanism does not depend on presence protein receptors, but their ability to target and disrupt membranes wide range pathogenic pathologic cells which recognized by specific compositions, typically with relatively high concentration anionic lipids. Lipid profile singularities have been found cancer, inflammation, bacteria, viral infections, even senescent...
Cellular membrane lipid composition is implicated in diseases and controls major biological functions, but membranes are difficult to study experimentally due their intrinsic disorder complex phase behaviour. Molecular dynamics (MD) simulations have been useful understanding systems, they require significant computational resources often suffer from inaccuracies model parameters. Applications of data-driven machine learning methods, currently revolutionising many fields, remain limited use...
Abstract Cellular membrane lipid composition is implicated in diseases and controls major biological functions, but membranes are difficult to study experimentally due their intrinsic disorder complex phase behaviour. Molecular dynamics (MD) simulations have been useful understanding systems, they require significant computational resources often suffer from inaccuracies model parameters. Applications of data-driven machine learning methods, currently revolutionising many fields, remain...
Membranes based on cyclodextrin complexes can be used as functional nanocarrier envelopers by chemical modifications of the hydroxyl groups or encapsulating different ligands in their cavities.Molecular dynamics simulations monolayers and bilayers supramolecular consisting two α β-cyclodextrin one sodium dodecylsulfate dodecane at 283 K 298 were performed.It is shown that structure main interactions stabilizing membranes, well permeability to water ions tuned changing cyclodextrin, ligand,...
The study of cyclic peptides (CPs) and self-assembling peptide nanotubes (SCPNs) is pivotal in advancing applications diverse fields such as biomedicine, nanoelectronics, catalysis. Recognizing the limitations experimental these molecules, this article introduces CYCLOPEp Builder, a comprehensive web-based application designed to facilitate design, simulation, visualization CPs SCPNs. tool engineered generate molecular topologies, essential for conducting Molecular Dynamics simulations that...
Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their applications often limited by the lack of suitable training data in programmatically accessible format. Here we propose an effective solution to make scattered various locations and formats for data-driven machine learning using overlay databank To demonstrate practical relevance such approach, present NMRlipids Databank—a community-driven, open-for-all database featuring programmatic access...