We're working on ways of handling slow rearrangement of waters in relative binding calculations, and we have a new approach out for dealing with slow water rearrangements using nonequilibrium switching:

Stumbled across this blog post on data contamination while looking for something else, and I really enjoyed it. I'm not advertising their model, but there are some interesting insights here.

Are cofolding models moving beyond memorization? My research group's journal club is discussing a preprint on it this week, and it's worth a look.

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?

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. https://t.co/3IWn5manAs #compchem

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

New blog post out from @livecomsj on article statistics; I find it super cool to see this type of info in the open.

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?

OMSF project's keynotes are online! Check out Open Force Field's at the link below: https://t.co/g5HAZwKoxu

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! https://t.co/ScV9Pr1jIP #CompChem

Check out some of our recent work!

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

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

Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the @MSCActions Postdoctoral Fellowships scheme in collaboration with @openforcefield! Check eligibility criteria below and get in touch if interested⬇️

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 https://t.co/nV29LaI074

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!!

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: https://t.co/2k6Mn7HHLg 1/n

If you didn't see it already, Lexie McIsaac at @openforcefield has a very nice blog post out about some of the science going into our upcoming 2.2 release. https://t.co/5QDSBnw9wk #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 @openforcefield. 🙏to the National Research Platform for supplying all the compute for this important endeavor!

Nonequilibrium physics rules the world. Here are eight chapters introducing key aspects of nonequilibrium biophysics illustrated with simple examples. https://t.co/ICZQ4u4ZI9