Irfan Alibay
@HighSpeedMode
RSE @ OMSF (biomol MD, free energy calcs, etc...), @MDAnalysis and @openfreeenergy core developer | he/him - views are my own
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Are you a new or prospective MDAnalysis user? Join us for our online training workshop for a basic introduction to MDAnalysis and hands-on tutorials! 🗓️ October 25, 15:00 UTC 🔗 Apply by September 30: eventbrite.com/e/681631767967
The 2024 edition of the Free Energy Workshop will take place in Leiden, Netherlands, 13-15th May, 2024! We have not yet opened registration, but you can already book the dates in your calendars. Keep an eye on the wiki for further information: alchemistry.org/wiki/2024_Work… #alchemy2024
Awesome work by @mikehenry42, alongside his previous push for py3.11 we can finally unblock a lot of the downstream ecosystem!
Happy to announce @ambermdprog Ambertools 23 now has an osx-arm64 build on @condaforge 🚀 Now you can install ambertools without having to use Rosetta 2 emulation 🎉 Big thanks to @mwt_dev @jaime_rgp @ghutchis @hainm_comp @isuru_f for all of their help! 🙌 A few details 🧵
🔥off the Arxiv press: SILVR a generative diffusion model for molecule generation from X-ray fragment data: arxiv.org/abs/2304.10905 ✅ Conditioning for X-ray fragments ✅ Linking and merging X-ray fragments ✅ Molecules fit in binding site ❌ No retraining needed
We have a PDRA funded by the Horizon guarantee as part of a bigger European collaboration with Barcelona, Stockholm and the EBI. If you are interested in helping facilitate sharing & access of MD simulation data then apply now! Deadline: 03/05/023 my.corehr.com/pls/uoxrecruit…
My team is recruiting an organic chemistry postdoc at LANL. Feel free to contact me directly.
MDAnalysis will participate in #GSOC 2023! If you have some experience with #MD or other simulations at the molecular scale and if you like #coding to solve problems in #physics #chemistry #compchem #biochemistry #materialsscience is your thing: read mdanalysis.org/2023/02/22/gso…
Attending #BPS2023 and want to become the proud owner of a shiny new @mdanalysis sticker or fridge magnet? Come find me (look for the blue hair 😜 ), @HighSpeedMode, @lilyminium or @orbeckst !
I'm still interviewing for some postdocs, especially those with some software and/or stats/ML background. lanl.jobs/search/jobdeta…
Dear #compchem folks, please consider applying for the community manager position with @openmsf if you have a passion for open science, improving research tools and practices, and most importantly, finding better ways to support researchers in molecular sciences. Please RT!
We are looking for a community manager to help us build efficient information flows for #opensource projects in molecular sciences, and herd cats in real and virtual spaces!🐱 Read the job description: omsf.io/about/careers/… Apply here: forms.gle/wMUu6eU82vzpnJ… Please RT!
Anyone know folks at/working with Google Scholar? We're having some problems with how LiveCoMS journal articles appear in Google Scholar (many articles get collapsed into a single entry) and it would help if we can talk with a human about what we can do to improve the situation.
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale #cheminformatics pubs.acs.org/doi/10.1021/ac… @joshhorton93 @Yoshanuikabundi @dotsdl @rvkrishnan30 @davidlmobley @jchodera @cressetgroup @ColeGroupNCL #vol62 #issue22 #JCIM #compchem
Our preprint on OpenFold, our trainable reproduction of AlphaFold2, is finally up (biorxiv.org/cgi/content/sh…)! Since we open-sourced parameters in June, we've trained the model to high accuracy more than 50 times, on a variety of datasets. Here's what we learned (a lot) -> (1/19)
We are excited to be awarded another CZI EOSS grant to expand our mentoring, teaching and community engagement efforts. We will be hiring a full time project manager, for more details: mdanalysis.org/2022/11/10/CZI… Apply by Dec 15th
We’re announcing 40 new grants to some of the most widely-used scientific #OpenSource software tools that are essential to science chanzuckerberg.com/eoss/proposals…
Hello #compchem! We want to change the license of @MDAnalysis from GPLv2+ to LGPLv3+. This means that you'll have more freedom in choosing your own license when you develop code that uses MDAnalysis. We want to get your thoughts! Details below 👇 #opensource #FOSS
I'm at my first in-person event after a 3-year hiatus and I'm happy that it is #cziopensci 2022 event -- great to be at a place surrounded by so many people doing cool #openscience stuff. Thanks to the #CZI team for organizing and inviting me on behalf of @openmsf!
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