Irfan Alibay
@HighSpeedMode
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RSE @ OMSF (biomol MD, free energy calcs, etc...), @MDAnalysis and @openfreeenergy core developer | he/him - views are my own
England, United Kingdom
Joined June 2009
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RT @mdanalysis: Are you a new or prospective MDAnalysis user? Join us for our online training workshop for a basic introduction to MDAnaly…
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RT @VytasGapsys: The 2024 edition of the Free Energy Workshop will take place in Leiden, Netherlands, 13-15th May, 2024! We have not yet op…
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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 🧵
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@AravindaMunasin @agrossfield @D_Lukauskis I should clarify, MM-(G/P)BSA have their place in a free energy estimation workflow. Indeed we've found the Nwat approach to be reasonably good at retrospective evaluations of fragment enumeration. BUT folks shouldn't ignore error bars in predictions.
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RT @ppxasjsm: 🔥off the Arxiv press: SILVR a generative diffusion model for molecule generation from X-ray fragment data:
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RT @philbiggin: We have a PDRA funded by the Horizon guarantee as part of a bigger European collaboration with Barcelona, Stockholm and the…
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RT @Tyler_Reddy: My team is recruiting an organic chemistry postdoc at LANL. Feel free to contact me directly.
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@Biocheming @mdanalysis @JennaSwarthout be reasonably easy to implement. We would definitely be happy to see such a contribution to the code base if folks find it useful. Our guesser infrastructure is also in progress of being completely updated for the 3.0 release, which should make things easier [2/2]
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RT @mdanalysis: MDAnalysis will participate in #GSOC 2023! If you have some experience with #MD or other simulations at the molecular scale…
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@Dummyinresearch @ExplainedByCats @mdanalysis @lilyminium @orbeckst We do have a contribution guide in our user documentation: We always welcome any additions/comments/suggestions on how we can improve. Please do open up an issue:
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@mia_rosenfeld @ExplainedByCats @mdanalysis @lilyminium @orbeckst That sounds awesome, we're in 6A this morning if you want to trade!
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RT @ExplainedByCats: Attending #BPS2023 and want to become the proud owner of a shiny new @mdanalysis sticker or fridge magnet? Come find…
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