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Sphere Tastiness xkcd.com/2893

Stefan Kast and colleagues in Europe are pushing forward with some euroSAMPL challenges; check it out!

Nonequilibrium physics rules the world. Here are eight chapters introducing key aspects of nonequilibrium biophysics illustrated with simple examples. osf.io/9yq2n/

New blog post up, on why Living Journal of Computational Molecular Science matters! livecomsjournal.org/index.php/live… We're seeing some conventional journals adopting some of our ideas, so it's worth taking a moment to reflect. #compchem

On Friday (April 5), the MolSSI QCArchive/OpenFF server logged over 1.09 million completed calculations in 24 hours--over 12 per sec, for creating better forcefields by Open Force Field Initiative. 🙏to the National Research Platform for supplying all the compute for this important endeavor!

If you didn't see it already, Lexie McIsaac at Open Force Field Initiative has a very nice blog post out about some of the science going into our upcoming 2.2 release. openforcefield.org/community/news… #compchem

New competition to develop machine learning (ML) models to predict the binding affinity of small molecules to specific protein targets using the Big Encoded Library for Chemical Assessment (BELKA). With prizes! Deadline 9 July 2024. #drugdesign kaggle.com/competitions/l…

A recent news article in Nature described increasing numbers of editors mass resigning from for-profit journals, a symptom of misalignment of incentives between publishers’ demand for growth and profits, and the academics’ priority of quality, depth: nature.com/articles/d4158… 1/n

Sapna Sarupria, University of Minnesota: I support LiveCoMS because it is a mission envisioned and driven by fellow scientists to truly make science accessible to all and to embody the true nature of science – constant learning through continuous engagement and discussion!!

Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the Marie Skłodowska-Curie Actions Postdoctoral Fellowships scheme in collaboration with Open Force Field Initiative! Check eligibility criteria below and get in touch if interested⬇️

If anyone missed it, we have a preprint out on slow conformations in a key model protein-ligand binding system, T4 lysozyme L99A. chemrxiv.org/engage/chemrxi…

We're still on the look out for Postdoctoral Fellowship applicants to support with Open Force Field Initiative - get in touch to register your interest! ⬇️

Check out some of our recent work!

Interested in getting engaged with our code and tools? We ran a series of mini-workshops earlier this year and they're now available on our website! openforcefield.org/community/news… #CompChem

OMSF project's keynotes are online! Check out Open Force Field's at the link below: youtu.be/vbv0wZf-iVI?fe…

Software tips sought: We're needing to switch some ring conformations; can anyone recommend an (OSS) tool to invert the boat/chair configuration of a given 6-membered ring?

New blog post out from Living Journal of Computational Molecular Science on article statistics; I find it super cool to see this type of info in the open. livecomsjournal.org/index.php/live…

I contributed a bit to this one; we DO still need benchmarks in this area, and desperately so!

I really like this preprint on thermodynamics of water in binding sites (specifically host-guest binding); it's super insightful and clarifies a lot of things for me. From Jeff Setiadi, Mike Gilson and others. dx.doi.org/10.26434/chemr… #compchem

I need to find someone trustworthy to run an errand tomorrow morning in the Washington, DC area; does anyone have experience with gig economy options like TaskRabbit, Thumbtack or similar, or have other suggestions?