Marcel Bermúdez

This study uses cryo-EM to show that Factor XIa exists as a dynamic ensemble with flexible catalytic domains that expose the Factor IX-binding site.

This study uses dynamic pharmacophores to analyze binding mode ensembles of M2 receptor partial agonists and shows correlations between ligand efficacy and spatial distribution of lipophilic contacts.

This study uses molecular dynamics simulations to show how the S810L mutation in the MR alters ligand-specific agonist/antagonist behavior by changing side-chain network interactions.

MDPath identifies allosteric communication paths in proteins using molecular dynamics simulations, revealing ligand-specific effects in GPCRs and kinases.

The paper compares FPR1 and FPR2 signaling profiles using agonists, finding shared core signatures and low activity ratios for FPR2 agonists, challenging assumptions about receptor-specific inflammatory profiles.

The paper shows that the cellular environment significantly affects GPCR signaling, leading to physiological bias in neutrophils that impacts drug efficacy.