Nuclear Magnetic Resonance and Metadynamics Simulations Reveal the Atomistic Binding of l-Serine and O-Phospho-l-Serine at Disordered Calcium Phosphate Surfaces of Biocements
Sign Up to like & getrecommendations! Published in 2022 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.2c02112
Abstract: Interactions between biomolecules and structurally disordered calcium phosphate (CaP) surfaces are crucial for the regulation of bone mineralization by noncollagenous proteins, the organization of complexes of casein and amorphous calcium phosphate (ACP) in milk, as… read more here.
Keywords: phosphate; metadynamics simulations; calcium phosphate; disordered calcium ... See more keywords
Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles.
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DOI: 10.1039/d3nr00397c
Abstract: Inorganic nanoparticles show promising properties that allow them to be efficiently used as drug carriers. The main limitation in this type of application is currently the drug loading capacity, which can be overcome with a… read more here.
Keywords: inorganic nanoparticles; metadynamics simulations; investigation drug; simulations investigation ... See more keywords
Metadynamics simulations leveraged by statistical analyses and artificial intelligence-based tools to inform the discovery of G protein-coupled receptor ligands
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Endocrinology"
DOI: 10.3389/fendo.2022.1099715
Abstract: G Protein-Coupled Receptors (GPCRs) are a large family of membrane proteins with pluridimensional signaling profiles. They undergo ligand-specific conformational changes, which in turn lead to the differential activation of intracellular signaling proteins and the consequent… read more here.
Keywords: intelligence based; metadynamics simulations; statistical analyses; artificial intelligence ... See more keywords