we are seeing the challenges for computational folks, esp methods developers, to argue significance in predominantly experimental panels. It should not be this way, but it is. We see this playing out all over the NIH - & also prob why MSFD was dissolved in the first place 👎

Prepare your major #HPC project to run on U.S. Department of Energy's leading #supercomputers OLCF and ALCF. Submit your INCITE proposal now through June 18. ow.ly/V4Z550EouHT

Hm.

When NIH NIH Center for Scientific Review disbanded the MSFD study section in 2021, it assured that MSFA/B/C had bandwidth and expertise to ensure continuity.

Instead, the number of NIGMS funded simulation-related projects dropped significantly compared to controls.

What are we missing?

It's not just fold switchers. AF2 struggles to predict alternative conformations of other proteins as well. Nice work on AF2-RAVE, Pratyush Tiwary

(🧵) New preprint: AlphaFold2-RAVE-docking for conformation selective drug discovery

AF2 fails at high quality inactive kinases,but with AF2RAVE we find classical DFG-out/A-loop folded structures for DDR1,Abl,Src where docking works like a charm arxiv.org/abs/2404.07102
Code soon

Happy and super excited to share our discovery of a protein fractal! We unravel the surprisingly simple emergence of these marvellous structures and show it might have even been an accident of evolution. Read the full story here

nature.com/articles/s4158…

Or just stick around 🧵

Then there were 7: NC joins the list of states that have reported detecting #H5N1 #birdflu in dairy cows. Though the Dept. of Agriculture website hasn't been updated yet to reflect this addition, this makes 21 affected herds in 7 states. h/t ProMED. ncagr.gov/news/press-rel…

You know what I would also love? If the open science community would stop publishing think pieces about progressive practices in vanity journals or journals period. IMO it’s hypocritical and unserious (yes, I’m aware of the argument because I’ve had it countless times)

My…

Our new strategy for cryptic pocket detection, SWISH-X is out in JCIM & JCTC Journals! doi.org/10.1021/acs.jc…
It combines SWISH's Hamiltonian replica exchange with expanded ensemble sampling with OPES to speed up cryptic pocket exploration. 1 / 🧵

(another) big public health win: 'This is the first time the agency has set enforceable limits on PFAS in drinking water.' More to do, of course, but this gets the ball rolling.

The beginning of the end of #ForeverChemicals
npr.org/sections/healt…

Fresh online: an extensive tutorial chapter on how to build and simulate complex membranes with Martini 3. Many examples, from simple bilayers to realistic multi-component membranes and curved systems. Free download until end of May.
authors.elsevier.com/a/1iuzfHRzCT-Yo

🏆 We're thrilled to announce the recipient of the 2023 #ACMTuringAward : Avi Wigderson! Wigderson is recognized for his foundational contributions to the theory of computation. Join us in celebrating his incredible achievements! Learn more here: bit.ly/4aGpbiM Institute for Advanced Study (IAS)

Big news! In a long overdue step, the EPA just set binding caps for six forever chemicals in drinking water. The limits for the two most notorious, PFOA and PFOS, are 4 parts per trillion each, the lowest level that can be reliably detected. 1/ apnews.com/article/foreve…

For #SeeingDiversity , meet Dr. Nayara Fernanda Barros Dos Santos Nayara Santos a postdoc in the Pornillos lab U of Utah Dept of Biochemistry! This figure by Margot Riggi illustrates how some HIV-1 CA mutants may produce capsids that are unstable & fall apart in the cytosol, preventing nuclear import.

We are excited to share our latest #preprint Wachsmuth-Melm et al on cryo-ET of influenza infection in colaboration with Maria João Amorim team on Research Square: Influenza A virus hemagglutinin remodels membranes into a vRNP clustering platform researchsquare.com/article/rs-400…

Please share! Here's our latest preprint on the university-wide mentorship program BUMMP, highlighting its profound impact on biology students from all backgrounds. In 4 years, this pioneering initiative has served over 1,350 mentees!!!
biorxiv.org/content/10.110…

Thrilled to share the peer-reviewed version of our manuscript describing the architecture, function and stabilization of the two glycoproteins of the recently emerged Langya virus

HHMI NEWS
UW Biochemistry

只不过肚子有点软 Matthew McCallum

pnas.org/doi/10.1073/pn…

1/7

Reminder that registration is open for the joint CCPBioSim & MGMS annual conference: Molecular Modelling in Structure-Based Drug Design!

1-3 July 2024, Newcastle University, UK

Further details and registration links at: ccpbiosim.ac.uk/newcastle2024

Our Nature Reviews Physics perspective article on neural operators and their ability to accelerate simulations and design is now out. rdcu.be/dD8BI nature

1. Neural operators learn mappings between functions, e.g. spatiotemporal processes and partial differential equations.…

I've added 3 new Active Learning tutorials to the Practical Cheminformatics Tutorial series, bringing the total number of tutorials to 24. github.com/PatWalters/pra…