Irfan Alibay @HighSpeedMode

RSE @ OMSF (biomol MD, free energy calcs, etc...), @MDAnalysis and @openfreeenergy core developer | he/him - views are my own github.com/IAlibay England, United Kingdom Joined June 2009

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445
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MDAnalysis @mdanalysis.bsky.social @mdanalysis

2 years ago

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

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Vytas @VytasGapsys

2 years ago

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

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Irfan Alibay @HighSpeedMode

2 years ago

Awesome work by @mikehenry42, alongside his previous push for py3.11 we can finally unblock a lot of the downstream ecosystem!

Mike Henry 🌈🏳️‍⚧️ @mikehenry42

2 years ago

Awesome work by @mikehenry42, alongside his previous push for py3.11 we can finally unblock a lot of the downstream ecosystem!

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Wendy Anne Warr @WendyAnneWarr

2 years ago

#shef2023 GitHub.com/OpenFreeEnergy…

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Antonia Mey @ppxasjsm

2 years ago

🔥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

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Phil Biggin 🇪🇺 @philbiggin

3 years ago

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…

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Tyler Reddy @Tyler_Reddy

3 years ago

My team is recruiting an organic chemistry postdoc at LANL. Feel free to contact me directly.

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MDAnalysis @mdanalysis.bsky.social @mdanalysis

3 years ago

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…

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Fiona Naughton @ExplainedByCats

3 years ago

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 !

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Tyler Reddy @Tyler_Reddy

3 years ago

I'm still interviewing for some postdocs, especially those with some software and/or stats/ML background. lanl.jobs/search/jobdeta…

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Karmen Condic-Jurkic @karmecon

3 years ago

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!

Open Molecular Software Foundation @openmsf

3 years ago

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David Mobley @davidlmobley

3 years ago

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.

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JCIM & JCTC Journals @JCIM_JCTC

3 years ago

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

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Gustaf Ahdritz @gahdritz

3 years ago

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)

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MDAnalysis @mdanalysis.bsky.social @mdanalysis

3 years ago

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

CZI Science @cziscience

3 years ago

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MDAnalysis @mdanalysis.bsky.social @mdanalysis

3 years ago

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

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Karmen Condic-Jurkic @karmecon

3 years ago

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!