Riccardo Capelli
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riccardocapelli.bsky.social
Riccardo Capelli
@riccardocapelli.bsky.social
130 followers 130 following 6 posts
a physicist with a kink for computational chemistry. Associate professor at the University of Milan. http://compsb.unimi.it
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riccardocapelli.bsky.social
New preprint on arXiv! We propose a new technique to compute kinetic rates using multiple independent non-equilibrium (ratchet&pawl MD) simulations!
We focused here on ligand unbinding kinetics, but this method can be applied to any situation where a reaction coordinate can be defined!
Kinetic rates calculation via non-equilibrium dynamics
This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrati...
arxiv.org
April 23, 2025 at 6:08 AM
riccardocapelli.bsky.social
My first post on bluesky, about my participation in this amazing symposium at ACS Spring 2025!

Thanks to the organizers @barakhirshberg.bsky.social @giovannimpiccini.bsky.social for the amazing lineup and for inviting me!
barakhirshberg.bsky.social Barak Hirshberg @barakhirshberg.bsky.social · Mar 25
Riccardo Cappelli on multi-EGO!
March 25, 2025 at 9:30 PM