Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1 Long noncoding RNAs (lncRNAs) are increasingly recognized as druggable targets due to their conserved secondary/tertiary structures and regulatory roles in disease. A prototypical example is the MALAT...

🧬 lncRNA #MALAT1 as a case study to test docking on flexible #RNA targets for #drugdiscovery. HREX MD revealed two sites, whose druggability was assessed through ensemble docking of 21 diminazene derivatives and multiple scoring functions. @JCIM pubs.acs.org/doi/10.1021/...

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…

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.

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...

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