Simone Aureli

The paper uses simulations to show that V2Rpp binding broadens the conformational landscape of arrestin-2 beyond C-tail detachment, with interdomain rotation angles being less favored without V2Rpp.

The paper investigates how structural differences in Bcl2 proteins affect BH3 domain interactions and apoptotic function using simulations and experimental validation.

This study uses simulations to show that buprenorphine restricts the conformational states of the μ-opioid receptor compared to endomorphin-1, affecting signaling bias and efficacy.

This paper introduces a computational framework to calculate activation free energies for class A GPCRs, showing agreement with previous methods and providing new insights for the μ-opioid receptor.

This study uses molecular dynamics to analyze TREK-2 channel conformational changes, linking them to disease mechanisms and drug discovery.

This paper introduces a data-driven method to construct solvation-based collective variables for molecular dynamics simulations, achieving accurate binding free energy landscapes with improved efficiency.

This paper introduces bio-inspired collective variables to improve protein folding simulations, accurately resolving free energy landscapes and identifying intermediates like the dry molten globule.

This study uses OneOPES to analyze the activation mechanism of ADRB1, revealing water-mediated interactions and structural changes important for receptor activation.

This paper introduces an automated OneOPES protocol to improve binding free energy estimation in host-guest systems by enhancing sampling and enabling systematic force field comparison.

This study uses machine learning to simulate conformational changes in pre-miR21, showing how L50 affects its structure and suggesting a computational platform for inhibitor screening.

The paper reports the cryo-EM structure of connexin-36 bound to mefloquine, revealing how small molecules inhibit gap junction channels by partially occluding the pore and altering electrostatics.