Flowers at Union Square.

Structure and function of an intermediate GPCR-G protein complex | bioRxiv

biorxiv.org/content/10.110…

I'm recruiting for a 2 year postdoc position at LANL, focused on work at the intersection of viral bioinformatics and ML. Job ad not posted yet, but happy to answer direct inquiries.

Best way to insult a photographer:
“Nice pictures! What phone do you use?”

Very excited to see this new development with FEP+ from Schrodinger wherein now academic labs can also deploy state-of-the-art highly predictive, industry quality FEP calculations at scale on the cloud
extrapolations.com/pushing-the-bo…

New preprint: information bottleneck approach for end-to-end Markov State Model construction! SOTA performance with minimal hyperparameter tuning for different systems. Work led by Dedi Wang Yunrui Qiu Eric Beyerle.Our first colab with Xuhui Huang !

arxiv.org/abs/2404.02856

We're currently looking for a postdoc to join our group!

We are particularly interested in machine learning techniques to combine electronic structure and modern sampling in liquid-phase heterogeneous catalysis.

Details for applying (10 days left): jobs.cam.ac.uk/job/45606/

Happy Easter! 🐰🌸

Our new work on calcium ion-mediated inactivation of an olfactory receptor is out on JCIM! (JCIM & JCTC Journals)

We presented the first in silico inactivation of an OR, which seems to be connected to the presence of a calcium ion in the ion binding pocket!

pubs.acs.org/doi/10.1021/ac…

Interested in #MolecularDynamics #simulations with explicit solvent at high temperatures? Then check out the article by Patrick Quoika & M. Zacharias from TU München: They compared various water models at elevated temperatures, including critical points.
go.acs.org/8Ap

🍋If life gives you slinkies, make ancient cell-killing membrane pores out of them!🍋
Our collaborator’s slinky structure of a bacterial gasdermin allowed us to do all-atom MD of the entire pore! We can also show membrane anchoring via palmitoylated cysteines. Out now in nature!

Interested in calculating transition rates from biased simulations using bad coordinates? Check out our new preprint with Nico Mazzaferro & Glen Hocky: arxiv.org/abs/2403.10668

This year's first cherry blossoms. 🌸

Very happy to have my recent work on 'Time-resolved cryo-EM of G protein activation by a GPCR' out in Nature today! #cryoEM #GPCR nature #LabSkiniotis nature.com/articles/s4158…

!! JOB OPENING !!

Join us to develop deep learning-based image processing pipelines for petabytes of 4D lattice light-sheet microscopy data!

schoeneberglab.org/position_2024_…

Pls RT friends 🌞

#ATP , the energy currency of cells, is produced by the mitochondrial protein ATP synthase. Our Hummer Lab provides new insights into the structural mechanism and energetics of the crucial proton-driven c-ring rotation by atomistic free energy calculations👉pnas.org/doi/10.1073/pn…

Reading Terminal Market in Philadelphia is a great spot to eat, shop groceries, and take pictures.

The exhibitions at the Franklin Institute in Philadelphia inspire a passion for learning about science and technology.

New paper from our lab Science Advances! Molecular simulations and #NMR by the Geoge Lisi lab Brown University MCB show that the HF1, Hypa, and Evo variants of #CRISPR -Cas9 rewire the atomic-level communication in the Cas9 enzyme to improve its specificity.
science.org/doi/10.1126/sc…

Writing a grant is never easy, be it your 1st or your 50th. LLMs, e.g. #ChatGPT , can help you, but how should you best use them? Check out 10 simple 'rules' my better half and her team of writers at Stanford Department of Medicine put together for PLOS Comp Biol 👉 doi.org/10.1371/journa…