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Simone Aureli

@saureli.bsky.social

Senior PostDoc @gervasiolab.bsky.social UniGe | PhD @USI Lugano Computational Chemist #MolecularDynamics #DrugDesign #Biophysics

Posts Replies Media

Reposted by Simone Aureli

Prof. F.L. Gervasio Research Group @gervasiolab.bsky.social · 12/03/2025

Very proud of our new review article on the Beta 1-Adrenergic GPCR now available on bioRxiv: www.biorxiv.org/content/10.1.... With @saureli.bsky.social @valeriorizzi.bsky.social and Nicola we used OneOPES to fully converge the free energy landscapes associated with B1AR apo/holo activation.

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Reposted by Simone Aureli

Martin Vögele @martinvoegele.bsky.social · 28/12/2024

Told my relatives over Christmas that these are the "protein models" I work with.

media.tenor.com

a group of men are standing on a beach with a red cooler .

Alt: A group of muscular men are standing on a beach, drinking protein shakes.

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Reposted by Simone Aureli

Prof. F.L. Gervasio Research Group @gervasiolab.bsky.social · 28/11/2024

Our latest @acspublications.bsky.social JCIM study unveils new insights into pre-miR21 conformational dynamics using innovative computational techniques. Potential game-changer for RNA processing inhibition. #MicroRNA #ComputationalChemistry #DrugDiscovery pubs.acs.org/doi/10.1021/...

pubs.acs.org

Investigating Ligand-Mediated Conformational Dynamics of Pre-miR21: A Machine-Learning-Aided Enhanced Sampling Study

MicroRNAs (miRs) are short, noncoding RNA strands that regulate the activity of mRNAs by affecting the repression of protein translation, and their dysregulation has been implicated in several patholo...

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Reposted by Simone Aureli

Bussi Lab @bussilab.org · 06/12/2024

📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.org

arxiv.org

PLUMED Tutorials: a collaborative, community-driven learning ecosystem

In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, ef...

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