Gian Marco Elisi
@parsec93.bsky.social
Computational Medicinal Chemist
Post-doctoral researcher
University of Urbino
Post-doctoral researcher
University of Urbino
I share our latest review regarding the impact of #GPCR receptor conformation on #signalingbias and how biophysical assays and MD simulations are integrated in its mechanistic interpretation.
Impact of G protein-coupled receptor conformation on signaling bias: Integrating simulations and biophysical experiments
G protein-coupled receptors (GPCRs) are a ubiquitous family of transmembrane proteins essential for signal transduction and serve as key targets for n…
www.sciencedirect.com
August 13, 2025 at 1:47 PM
I share our latest review regarding the impact of #GPCR receptor conformation on #signalingbias and how biophysical assays and MD simulations are integrated in its mechanistic interpretation.
Enhanced sampling on a prototypical GPCR system: using adiabatic bias MD and path collective variables on the Tautermann's dataset of M3 receptor mutants, showing the impact of mutations on ligand residence time and metastable states. @camduniurb.bsky.social
Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics
Ligand–target dissociation rates (koff) strongly correlate with efficacy and safety profiles, as well as with the therapeutic effect of drugs. As a prototypical example, muscarinic receptor antagonist...
pubs.acs.org
June 23, 2025 at 7:49 PM
Enhanced sampling on a prototypical GPCR system: using adiabatic bias MD and path collective variables on the Tautermann's dataset of M3 receptor mutants, showing the impact of mutations on ligand residence time and metastable states. @camduniurb.bsky.social