Our latest Best Practices article "Developing Monte Carlo Methodologies in Molecular Simulations" is out now and describes how to derive acceptance probabilities for a variety of Monte Carlo moves: doi.org/10.33011/liv... #compchem

Interesting history here that i was not really aware of. The same issues we’ve been dealing with in computational drug design for a while…

“Flexible schedule” in academia means you are free to work whenever you feel guilty.

@ckohlmeier.bsky.social here at CU Boulder just released a Coursera intro to Python for scientific computing. Different from other intro courses by emphasizing doing engineering calculations, like optimization and numerical integration. 1/2

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.

Like livecomsjournal.org/index.php/li...

“In nearly every industry, the United States’ most transformative innovations over the last eight decades depended on government funding, because the government was the most patient and reliable actor willing to take on risks for the public benefit.” And China will reap the benefits.

Key thread here. NSF's own projections are that the success rate for competitive awards would drop from 26% to 7%, and the number of students, postdocs, and senior researchers involved in NSF research will drop by ~70% each, ~80% for undergrads. Perfect "Make China Great Again" policy.

How bad will it be? Catastrophic. Proposed cuts to #NSF, #NIH, and #NASA will set the US R&D landscape back 25 yrs+, cause economic and job loss now, and undermine innovations to come. But, this is the WH's *proposed* budget. Speak up now before it is too late. (inflation adjusted $-s below)

This is the president's budget request to congress for 2026 for the National Science Foundation. Down 56%. Say goodbye to science as we know it in the US if this is remotely reflected in the final congressional bill. Most of the NSF funding ends up paying for PhD students in science.

The NSF's flagship fellowship program typically gives offers to 2,000+ young scientists. This year, in the face of looming budget cuts, that number was halved: only 1,000 received an offer. Our story on what that means for the science talent pipeline: www.nature.com/articles/d41...

unfortunate turn of events w total NSF #GRFP awards: www.research.gov/grfp/Awardee... year | awards offered: 2025 | 1000 2024 | 2036 2023 | 2555 2022 | 2193 ... 2011 | 2077 there have been >2k awarded since 2010 (i intended to leave grad school if not for getting it in 2011) damaging & dangerous!

We are pleased to announce a 2025 i-CoMSE virtual workshop on machine learning for molecules, coming up soon, April 28th-May 2nd, 2025! See www.i-comse.org/workshops for more info, and disseminate widely. Direct registration link at: forms.gle/42Vzmw13F9Ht.... Register by Monday, April 21st!

If you, like me, do not particularly want to die by bleeding out of your eye sockets from diseases like Ebola, and think it's dumb to cut funding for viral countermeasures for future pandemics "because the COVID pandemic is over", here's something you can do about it: resist.bot/petitions/PX...

Do LiveCoMS articles make a mark? Check out our new blog post on our download & viewing statistics. We’re excited to see LiveCoMS is having an impact and large numbers of people find our work valuable! livecomsjournal.org/index.php/li...

We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...