See how we combined structure, dynamics, a touch of #alphafold, and energy analysis to study the evolution of kinases ChemBioChem. Great work by Federica Guarra #compchem …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/cb…

Nearly 200 cases of dengue virus have been reported in New York and New Jersey PDB structures of dengue virus give hope for creation of a vaccine pdb101.rcsb.org/motm/103

In our new study out in Nature Communications, co-led by Xandra Nuqui and myself, in collab. w/ Jason McLellan & Kartik Chandran, we designed a 2W-stabilized SARS-CoV-2 S2 antigen exhibiting enhanced expression and preserved immunogenicity against sarbecoviruses. 👉 nature.com/articles/s4146…

Do you want to see how big multimeric biosystems are organized and how the effects of mutations propagate and diffuse from monomers to large aggregates? Our bioRxiv reveals these mechanism for Hsp60 and its functional dynamics. biorxiv.org/content/10.110…

N-Glycosylation-Induced Pathologic Protein Conformations as a Tool to Guide the Selection of Biologically Active Small Molecules (Gabriela Chiosis, Elisabetta Moroni, Giorgio Colombo and co-workers) #OpenAccess onlinelibrary.wiley.com/doi/10.1002/ch…

Our collaboration with Chiosis Lab N-Glycosylation-Induced Pathologic Protein Conformations as a Tool to Guide the Selection of Biologically Active Small Molecules, is published online in ChemEurJ: Chemistry - A European Journal Memorial Sloan Kettering Cancer Center Università di Pavia #computationalchemistry …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/ch…

New work on protein design... 🚨S2 immunogen design using advanced simulation WESTPA Software WE MD--> opening mechanism--> design--> stabilized protein--> cryoEM structure + immunology Xandra Nuqui Lorenzo Casalino Jason McLellan Kartik Chandran nature.com/articles/s4146…

What makes #Cancer so aggressive and adaptable? Read more in rdcu.be/dXaqk Nature Communications from Chiosis Lab Memorial Sloan Kettering Cancer Center #CancerResearch #Epichaperomes #PTMs #Phosphorylation #MDSimulations #ProteinConformation

A very cool venue (Brno Planetarium) for the BioExcel CoE conference dinner and keynote talk from Rommie Amaro last night! Thanks to all the organisers for a brilliant and inspiring conference - and thanks to Royal Society of Chemistry for the travel grant 🔬

Our last keynote was by Rommie Amaro in the planetarium of Brno - a star under the stars!

🚨Incredible protein + #glycotime detective work by @fiona_chembot mia to understand mucin structural dynamics pubs.acs.org/doi/full/10.10… this is what 400GB of mucin data will do to you: (grab it here amarolab.ucsd.edu/data.php)

Check out our latest work on Networks in Health and Disease! Advances in computational methods to study protein interactions & network-level function. #ComputationalBiology #ProteinNetworks sciencedirect.com/science/articl…

Happy to share our latest work "Large-scale energy decomposition for the analysis of protein stability". We use simple simulations to predict the impact of mutations on stability of more than 250 mutants in different folds. doi.org/10.1016/j.cstr… #CompChem #CompBiol #AI #Biotech

NIH BACK ONLINE! No cost extensions are BACK! Awards going out! GO SCIENCE GO! (& Bluesky ahead on science news now, it seems) popular.info/p/breaking-nih…

Okay, so. I don’t know how much of a heads up this is when it’s just a notice about these 2 mutations. Do they really raise serious concerns about “increased transmission?” Sort of. It’s more complex than D701N & E626K, omg pandemic bird flu. What do these mutations do in H5N1?

The Trump-Putin Pact already exists, and we should act accordingly. There are some things we will never change with nice words or smart clothing. If you are worried about those things, you should understand where Trump's tactics come from. From Russia. A thread. 🧵1/14

Pete asks a good question. Why aren’t more people upset that the head of this country threatened to kick Americans out if we protested his policies? That’s a blatant violation of the first amendment.

NIH cuts are hitting young scientists the hardest. By David Baker. timmermanreport.com/2025/03/david-…

See our latest paper in Nature Communications, by Luca Torielli Federica Guarra Stefano Serapian Gestwicki Lab. We show how pathogenic mutations disrupt dynamics, rewire allosteric routes and impair function in chaperone Hsp60. #CompChem #MolecularBiology nature.com/articles/s4146…

Happy to share our latest perspective on the use of molecular simulation in SARS-CoV-2 research. Grateful for the collaboration with amazing scientists. You can also find it on the supplementary cover!🙂 📖 Read here: pubs.acs.org/doi/full/10.10…