New IDPSeminars season on deck 🤩 We hope you can join us to learn about some exciting science! More info in the post below👇

📢 New preprint: Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes. We addressed a long-standing question that people debated already in the 1970s - but it still remained open: Do proteins in crystals move as they do in solution? We used ring flips to find out. 1/n

We are thrilled to be part of Project Diffuse, building infrastructure for the dynamic future of structural biology. We are helping to lead the modeling and encoding efforts of this project, including designing infrastructure that allows AI to learn from the full complexity of experimental data.

Hi bluesky scientists! Recently, @stephanieaw.bsky.social @fraserlab.com held a workshop at UCSF to discuss methods for modeling heterogeneity in structural biology (conformationalensembles.github.io).

Very happy that this story found its home at @pnas.org www.pnas.org/doi/10.1073/...

The Tortured Proteins Department Esp. 2 with @fraserlab.bsky.social is out! In addition to bantering about the craziness of the times, we chat about some recent exciting preprints (see links below). open.spotify.com/show/10PHVou...

A Perspective by @stephanieaw.bsky.social and @fraserlab.com discusses ways macromolecules use conformational entropy to control binding, catalysis, and allostery www.nature.com/articles/s41...

I am glad that this profile written by Luc Rinaldi for Toronto Life Magazine is out. It is about what I am doing and where I am going. Thanks to Luc for the time he took to write this piece. #chemsky #compchemsky

Hello Everyone, I’m following up to share the job advertisement for a postdoctoral position in my theory/computational group, starting this fall. The position will focus on non-equilibrium biophysics and soft matter. The job ad is here: wustl.wd1.myworkdayjobs.com/en-US/Extern....

Looking forward to this workshop on Macromolecular Conformational Ensembles in June!

💭 Would you like to contribute to projects in the field of "Theory and Methods for Non-equilibrium #Theory and Atomistic Simulations of Complex# Biomolecules"? Join our department as #PhD student or #Postdoc at @mpi-nat.bsky.social in 🇩🇪 🔗 Here are more details www.mpinat.mpg.de/4965656/10-2... #job

✨ Check out @mackevinbraza.bsky.social 's new work on full length APOBEC3B, which shows how the NTD modulates active site opening in the CTD Collab w/ @adaozlemdemir.bsky.social & Aihara, Herzik, & Harris labs pubs.acs.org/doi/10.1021/...

This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.

Some happy news from @andolab.bsky.social !! 😀🥳 Ever wonder how protein motions regulate enzyme turnover? Check out this paper by Darren (Da) Xu, et al. that was published today: rdcu.be/edf2A

"The basic principles of selective permeation are well established through a long history of landmark structural and functional studies, providing an excellent basis for validating dynamical features observed using EFX." 🎉💥👏🏻🧪 www.sciencedirect.com/science/arti...

A recent paper, “PEG-mCherry interactions beyond classical macromolecular crowding,” by Liam Haas-Neill from our lab, Khalil Joron and Eitan Lerner @lernerlab.bsky.social is published in Protein Science. onlinelibrary.wiley.com/doi/full/10....

Come to #accelerate25 the premier conference on #aiformaterials #selfdrivinglabs #chemsky Please RT

Our lab celebrated Ethan Lee's successful PhD defense last week. You can read his recent study on allostery in the main protease of SARS-CoV-2 here: pubs.acs.org/doi/abs/10.1... Stay tuned for more of his work on IDRs + allostery. Congratulations, Ethan!

Looking forward to #BPS2025 & presenting our collaborative study with @lernerlab.bsky.social on the effects of PEG crowding on the fluorescent protein mCherry. Drop by our poster (Monday, board B4)!

It is almost happening - #BPS2025 - and we are happy to attend and present our research. A thread. 1) I will give a talk on Saturday morning at the Biological Fluorescence subgroup, presenting the work spearheaded by the PhD student Khalil Joron, about

Proud to share: "Ensemble docking for intrinsically disordered proteins" from Dartmouth undergrad Anjali Dhar 24' and grad student Tommy Sisk. We present ensemble docking strategies for IDPs that, remarkably, seem to work! www.biorxiv.org/content/10.1... Code: github.com/paulrobustel...

Come be my boss! We're looking for a new Program Head for the Molecular Medicine Program at the Hospital for Sick Children. Toronto, Canada (the deadline has been extended from Jan 31) Please Re-post. jobs.sciencecareers.org/job/667223/p...

Obituary for computational chemistry pioneer Martin Karplus in the New York Times (gift link). #CompChem #ChemSky 🧪 www.nytimes.com/2025/01/13/s...

📢 Our new paper in #SciAdv on #Bayesian electron density determination from single-molecule #X-ray scattering is out! 🧐 High resolutions can be achieved from #XFEL exp at low S/N ratios using less than 50 #photons per image! 🔗https://www.science.org/doi/10.1126/sciadv.adp4425 @mpi-nat.bsky.social

Here is a great opportunity for undergraduate students to learn more about research & entrepreneurship in our labs @uoftmississauga.bsky.social this summer --

We are excited to share our recent simulation study by PhD student Ethan Lee describing the conformational states of the active site loops of the main protease (MPro) of SARS-CoV-2, featured on the cover of Biochemistry: pubs.acs.org/doi/10.1021/...

We're back for 2025! This week we welcome Adam Klosin and Randal Halfmann for the first IDPSeminar of Season 17!

José, Balázs, and Gerhard tested this idea and developed a "fast water" model that accelerates sampling by a factor of two at minimal cost in accuracy. This can save a lot of time and energy. pubs.acs.org/doi/full/10....

Are PDB models biased in terms of how well they explain the underlying experimental data and are modeled? www.biorxiv.org/content/10.1...

Our review about modeling and simulation of crowding and condensation inside cells is finally out at JCIM! Take a look to see the cool things people have been doing to simulate more realistic, in vivo environments. #compchem pubs.acs.org/doi/10.1021/...

In this work, we use all-atom MD simulations to elucidate why human and rhesus macaque TRIM5α differ in their ability to restrict HIV. See our manuscript by Liam Haas-Neill, Deniz Meneksedag-Erol & Ibraheem Andeejani --