On 15th Sept, billionaire & Royal Society fellow Elon Musk called for political & interethnic violence, to pre-empt (ie, begin) a civil war. ("Whether you choose violence or not, violence is coming to you. You either fight back or you die."). A fortnight later, the Society expresses its disapproval

Due to popular demand, I am sharing my slide deck on #environmental costs of #ML in #compchem & #materials_science www.grynova-ccc.org/other.html - incl. work by @skepteis.bsky.social @pschwllr.bsky.social and others. Please send any other relevant resources my way, I’ll be maintaining this deck.

I’d like to give the BBC the benefit of the doubt, but I can’t remember push notifications on “How much trouble is the Conservative Party in and is Sunak* the right man for the job”… 🤔 (* or Truss, Johnson etc)

Discover the pilot call for assignment of HPC resources to African-based researchers opened by CECAM in collaboration with ICTP and the support of CSCS and CINECA. Deadline for submission Oct. 31 2025. www.cecam.org/compaf

PhD project with @gw4biomeddtp.bsky.social available (Sept '26)! Use #compchem multiscale reaction simulations & experiment to understand and combat antimicrobial resistance by Class C beta-lactamase #enzymes. More info: gw4biomed.ac.uk/overcoming-%... Deadline Oct 20th, but contact me by Oct 5th.

A concrete thing every UK person who cares about trans rights can do right now: 1. Email a link of this report to your MP, with highlights from the executive summary in your email. Ask them what it means for your constituency and their party - highlight trans people's legally mandated human rights

A reminder that the mRNA vaccine technology saved millions of lives during the Covid pandemic and received the 2023 Nobel Prize for Medicine

It’s mind boggling how many additional people this administration is killing. “I have been in this business for over 50 years on the front lines of public health…And I can say unequivocally that this was the most dangerous public health decision I have ever seen made by a government body.”

Happy Birthday, Rosalind Franklin. She captured an X-ray diffraction image of DNA and stated that a helical structure was probable. Watson and Crick then created a detailed model based on her results. They initially received credit for the discovery and were awarded the Nobel Prize after her death.🧪

HITS Journalist in Residence 2️⃣0️⃣2️⃣6️⃣ Call for experienced science journalists: Explore new research areas and learn about #ML and data-driven science in Germany. The program offers a stay of 3-6 months (€ 6,000/mo.). Apply until 5 October 2025: ow.ly/8lew50Wt6yS #HITSJIR2025 Photo © Christin Hume

#compchem #enzymes #catalysis

🚨 Preprint! 🚨 We show that enzyme catalysis can be accurately simulated with ML/MM, >1000x faster than with DFT/MM! Combining gasphase MLPs with our EMLE approach, we show ML(EMLE)/MM fully captures catalysis in two enzyme reactions. See also: github.com/chemle/ doi.org/10.26434/che...

🚨 Check out the updated version of our latest preprint with @adrianmulholla1.bsky.social, @marcvanderkamp.bsky.social, and many others! 📄 Read it here 👉https://chemrxiv.org/engage/chemrxiv/article-details/685d6114c1cb1ecda080add6

Journalists keep asking me, baffled, “What’s the Trump administration really trying to do to the science agencies?” So I say “They are trying to destroy them. Cut off their funding, ruin their facilities, harass their staff into leaving.” It’s not reform, and it never was. It’s destruction.

Our first foray into Class C beta-lactamases - explaining how #antibiotic ceftazidime is broken down more easily by AmpC variants. #AMR #enzymes #compchem Great work by @andersonlimaaa.bsky.social, as @royalsociety.org fellow ACS Catalysis (Open Access): pubs.acs.org/doi/10.1021/...

Springer-Nature launched a series of "Discover" journals that closely mimic MDPI titles -- sharing *identical* journal names, and likely similar business model. What is going on, and why researcher will - as always - fall for it? A 🧵 the-strain-on-scientific-publishing.github.io/website/post...

Last year my wife had breast cancer and a double mastectomy. This morning, for the first time ever, she was challenged in the changing rooms at the swimming pool. Her breasts were not what make her a woman - but, breasts or not, she is entitled to dignity and protection from vigilantes.

QBIC VII in Berlin. Registration is open: slots for oral presentations are available. @humboldtuni.bsky.social #chemsky #compchem

“Only ten years ago we were the best in the world in the annual LGBTI Rights Ranking. We’re now 22nd... This is not just an embarrassment abroad – it’s also a tragedy at home for tens of thousands of people struggling to live lives of quiet dignity.” goodlaw.social/5mgp

The #CCPBioSim Biomolecular Simulation Annual Conference will be in Southampton, UK, 14-16 July 2025. Registration is open! Early-bird deadline: May 19 Details and the registration link can be found at www.ccpbiosim.ac.uk/events/upcom... #compchem #biophysics

Very interesting study! I’m also a first generation PhD and graduate, but I fortunately had the parents support and the ability to build networks and connections. Raising awareness about the existing barriers is a great start. #chemsky #education #firstgen

“White Americans - white men especially - who didn’t need to compete against a broad-based pool... who continue to enjoy the presumption of expertise even when they are far outside their depth - have long been the original beneficiaries of race and gender-based affirmative action” 🔥

I’ll be there 🏳️‍⚧️🏳️‍🌈

A Comment from leaders in the field of biomolecular simulations brings attention to a need to establish FAIR principles for trajectory storage and sharing to favor reuse under an open science paradigm. www.nature.com/articles/s41...

📢 Our article calling for a #FAIR database for #MolecularDynamics simulation data has now been peer-reviewed and published in @naturemethods.bsky.social 📖 Read it here: rdcu.be/ef6YX 📝 Support the statement: bit.ly/3zVS3qm #MDDB #FAIRdata #collaboration

On my way to (sunny!?) Manchester for the #ManchesterMultiscale2025 conference! Looking forward to delving into quantum/atomistic/coarse-grained/continuum modelling of biomolecules and materials ⚛️

Eid Mubarak to all those celebrating! 🎉

As of Friday, there have been 46 cases in which federal judges have blocked Trump policies. The rulings in those cases have come from 39 different judges appointed by 5 different presidents (of both parties) to 11 different district courts across 7 different circuits. Maybe it's not the judges?

Working with an interdisciplinary team, we have developed a website to communicate how the White House's proposed cuts to health research would cause losses of $16B and 68,500 jobs. Find out how your community may be impacted. Explore more at SCIMaP: scienceimpacts.org a 🧵

There is still (a little bit) of time to apply for a PhD position revolving around QM/MM simulations in my group. Check out position ‘PhD 3.11’ at www.circularbioengineering.at/jobs

The crush of new grant cancellations hasn't let up. If your grant was terminated (or your app was pulled) please use this Google Form👇 to submit details for tracking purposes. Multiple advocacy efforts are moving forward, but we must must must know more about what grants were cancelled and why.

Let’s celebrate #BiophysicsWeek❗️ Join us for an engaging discussion with #PhD candidates Augustine Onyema and Effibe Ahoulou at the JUST-B Seminar Series, presented by the @biophysicalsoc.bsky.social 📆 Wednesday, March 26 ⏰ 11am PST / 2pm EST Register here: buff.ly/II25G0e

This appears to be true! French Scientist denied entry to USA when travelling to a conference because of messages criticizing Trump's cuts to science funding. 🤯 That’s like a terrible dictatorship. And, for now, no more US conferences. Keep speaking up! www.newsweek.com/french-scien...

There’s still time to apply to the LMB’s Rising Talent Fellowship for Black heritage scientists. With this 3-year postdoc position we want to enable scientists of Black heritage to learn & grow their experience. Application deadline: 23 March More info: www2.mrc-lmb.cam.ac.uk/recruitment/...

Big news: we are setting up a new non-profit organization to run bioRxiv and medRxiv. It's called openRxiv [no it's not a new preprint server; it's dedicated organization to oversee the servers] openrxiv.org 1/n

My latest post is now out. I show how Trump's attacks on science and universities are neither random nor new - they fit very precisely into the authoritarian playbook. This means we can guess what might come next and prepare - and we must! christinapagel.substack.com/p/censor-pur...

Today is Rare Disease Day, and a great reminder of the importance of NIH and science funding in driving hope 🧬⬇️ www.rarediseaseday.org

Inexplicably, US administration has launched an unprecedented assault on science, on research institutions & on vital international organizations & initiatives. An assault on science anywhere is an assault on science everywhere; the global community must unite 🧪 www.nature.com/articles/d41...

Still time to register if you’d like to attend this conference! Deadline: March 1st! ccpbiosim.ac.uk/multiscale2025

The article on the 1st Int'l Society for Computational Biology LGBTQI+ Symposium is out. Many thanks to @gonzaparra.bsky.social for organizing & putting the article together & to @iscb.bsky.social for sponsoring & hosting the online symposium. We won't give in to the hate. tinyurl.com/2v7mn6j5

Did you know that there are 6000 identified rare disease and probably many more unidentified? I lost a baby to Turner syndrome (occurs in ~1:2000 female live births), I have Kallmann syndrome (affects 1:125000 women), 1/n

The Living Journal of Computational Molecular Science (LiveCoMS) is on BlueSky! Check out our recent blog post on why @livecomsjournal.bsky.social matters to find out more about us: livecomsjournal.org/index.php/li... #compchem #chemsky

Apparently all the PhD researchers holding prestigious NSF-funded research fellowships are having their salaries withheld until some unspecified time when the leadership figures out how to eliminate any grant funding that doesn’t align with the president’s political ideology.

We had a great lion dance outside by the teaching labs today! Happy Year of the 🐍!! (belatedly)

I took biochem in 2001, and for nearly 20 years read amino acid sequences daily… and I never knew Dayhoff named them or even the logic behind things like Q until last Friday (h/t Mike Janech). Also, this is another big Dayhoff moment for me. She was incredible! #proteomics #bioinformatics

More than 60 universities and higher education institutions in Germany have announced their departure from X In a joint statement, the universities condemned the platform for amplifying far-right populist content, calling it “unacceptable” www.aa.com.tr/en/europe/ov...

Study of 86,000 scientists in 38 countries in gender balanced fields finds only 26% of women continue their publishing careers after 19 years vs 36% of men. "Gender balance does not really guarantee equal chances of survival in science." www.nature.com/articles/d41...