Wow 😩

Yasssssssss!!!!!! Congratulations Alex!!! 💃🏽💃🏽💃🏽💃🏽💃🏽💃🏽💃🏽💃🏽💃🏽

@ananyac2000.bsky.social (not sure why your tag got messed up, my bad)! 🥳🥳

Wow!

Nice work!!!

Our new approach, MAPPS, opens up new opportunities for screening small-molecule-condensate interactions on computers! Read the article here: pubs.acs.org/doi/full/10.10… 6/6

Leveraging these findings, as well as our Mpipi model for proteins, we developed a framework for probing small molecule partitioning into condensates — which is much faster that all atom simulations and allows us to model biologically relevant systems 5/

Our work suggests that small molecule selectivity of condensates can be engineered 4/

We also find that condensates enriched in hydrophobic residues exhibit stronger selectivity for small molecules. However those rich in polar residues can be selective for higher log P compounds that also have high dipole moments! 3/

By simulating ~65 atomistic system’s this work probes the partitioning landscape of four model condensates (varying in their hydrophobic residue content). We find that BOTH characteristics of condensates and small molecules dictate partitioning 2/

Thanks Jeremy! It was wonderful having you join us. You always bring such insight and fresh perspectives! Hope you had a safe trip back