Simone Aureli
@saureli.bsky.social
Senior PostDoc @gervasiolab.bsky.social UniGe | PhD @USI Lugano
Computational Chemist #MolecularDynamics #DrugDesign #Biophysics
Computational Chemist #MolecularDynamics #DrugDesign #Biophysics
Reposted by Simone Aureli
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.
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.
March 12, 2025 at 1:27 PM
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.
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.
Reposted by Simone Aureli
Told my relatives over Christmas that these are the "protein models" I work with.
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.
media.tenor.com
December 28, 2024 at 10:56 AM
Told my relatives over Christmas that these are the "protein models" I work with.
Reposted by Simone Aureli
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/...
#MicroRNA #ComputationalChemistry #DrugDiscovery
pubs.acs.org/doi/10.1021/...
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...
pubs.acs.org
November 28, 2024 at 2:28 PM
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/...
#MicroRNA #ComputationalChemistry #DrugDiscovery
pubs.acs.org/doi/10.1021/...
Reposted by Simone Aureli
📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.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...
arxiv.org
December 6, 2024 at 3:07 PM
📢 New #preprint describing our community effort to share #plumed tutorials arxiv.org/abs/2412.03595 ! Explore the tutorials at www.plumed-tutorials.org