黑料网

From the Filizola website: Our research program aims to obtain rigorous mechanistic insights into the structure, dynamics, and function of important classes of membrane proteins and prominent drug targets, including G protein-coupled receptors (GPCRs), transporters, channels, and beta3 integrins. Understanding the molecular mechanisms underlying the complex biological functions of these proteins has direct translational relevance because it informs the rational discovery of potentially improved therapeutic agents. To this end, we use several computational structural biology tools and rational drug design approaches, ranging from molecular modeling, bioinformatics, cheminformatics, molecular dynamics simulations, metadynamics, free-energy perturbations, artificial intelligence/machine learning, etc.

The strength of our research relies on the integration of state-of-the-art computational methodologies with collaborative experimental approaches to provide valuable mechanistic interpretations at the molecular level of the ligand-induced transmission of the signal to the inner side of the cell membrane. While our research is driven by the exploration and improvement of computational methods to characterize generalizable mechanisms of molecular recognition and signal transduction, we are excited by the contributions that our computational and modeling efforts make to the experimental field through the generation of new testable hypotheses to support the discovery of improved therapies. (