iiinova — where your digital self keeps evolving

Reposted by Toni Mey

Sukrit Singh @sukritsingh92.bsky.social · 07/07/2026

New preprint! Do all kinase domains have similar activation mechanisms? We steer AlphaFold2 using "transfer seeding" of known kinases to sample 8.3 ms of MD simulations via Folding@home. We find unique pathways that are kinase-specific and depend on different elements! Link: doi.org/10.64898/202...

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Toni Mey @ppxasjsm.bsky.social · 08/03/2026

We have a funded PhD position in my group at Edinburgh Uni. Learning design rules for substrate affinity in metalloenzymes. The project combines computational chemistry and enzyme design to understand and engineer metalloenzyme–substrate interactions: shorturl.at/cikuU

shorturl.at

Learning design rules for substrate affinity in metalloenzymes at University of Edinburgh on FindAPhD.com

PhD Project - Learning design rules for substrate affinity in metalloenzymes at University of Edinburgh, listed on FindAPhD.com

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Toni Mey @ppxasjsm.bsky.social · 23/01/2025

Congratulations to Dr @rohangorantla.bsky.social for passing his PhD viva today marking the first official Mey group Dr. Thank you to Andrea Volkamer and Chris Wood for conducting the viva and all the best on your future scientific adventures Rohan!

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Reposted by Toni Mey

Jan H. Jensen @janhjensen.bsky.social · 17/01/2025

Associate professor or Tenure-track assistant professor in computational drug development, U Copenhagen 🇩🇰 employment.ku.dk/faculty/?sho... #compchem

employment.ku.dk

163163 Associate professor or Tenure-track assistant professor in computational drug development

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Toni Mey @ppxasjsm.bsky.social · 07/12/2024

Wow very impressive! Congratulations 🎉. Looking forward to the code ☺️

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Toni Mey @ppxasjsm.bsky.social · 06/12/2024

Check out @jjguven.bsky.social work on free energy calculations on zinc-based metalloenzyme free energy calculations #chemsky

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Reposted by Toni Mey

John Chodera @jchodera.bsky.social · 06/12/2024

Excited to speak at the ELLIS ML4Molecules Workshop 2024 in Berlin! moleculediscovery.github.io/workshop2024/

Photograph of Johannes Margraph and Günter Klambauer introducing the ELLIS ML4Molecules Workshop 2024 in Berlin at the Fritz-Haber Institute in Dahlem.

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Reposted by Toni Mey

Frank Noe @franknoe.bsky.social · 06/12/2024

Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science. www.biorxiv.org/content/10.1...

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Reposted by Toni Mey

CompBioPhys @compbiophys.bsky.social · 04/12/2024

📢 It's our great pleasure to invite you all to our upcoming #Workshop on "Computer Simulation and #Theory of Macromolecules" in #Hünfeld on March 7-8, 2025 in #hybrid format! See you online or on-site! More details are provided here: www.mpinat.mpg.de/workshop/hue... #TheoryHünfeld2025 #biophysics

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Toni Mey @ppxasjsm.bsky.social · 04/12/2024

The 4th EFMC2 tandem talk 5th Dec (tomorrow) at 4pm CEST. Register ➡️ www.efmctandemtalks.org. Taylor Quinn and colleagues from AstraZeneca will present work on "Accelerated Discovery of a Carbamate Scaffold Cbl-b Inhibitor Using Generative Models and Structure-based Drug Design".

efmctandemtalks.org

4th EFMC² Tandem Talks / Virtual Event - December 5, 2024

The fourth edition will take place on December 5 from 16:00 to 17:00 CEST. Taylor Quinn & colleagues (AstraZeneca) will deliver a lecture on “Accelerated Discovery of a Carbamate Scaffold Cbl-b Inhibi...

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Toni Mey @ppxasjsm.bsky.social · 30/11/2024

Does anyone have any strategies for unsolicited emails from irrelevant publishers that are clogging up an inbox? My research really is not suitable for an astrophysics and astronomy journal even if you send me 4+ emails per day! #chemsky

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Toni Mey @ppxasjsm.bsky.social · 30/11/2024

Off to Berlin for a week for hopefully lots of fun science!

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Toni Mey @ppxasjsm.bsky.social · 28/11/2024

Yesterday we had a data jam at UoE Chemistry to turn data into music. We'll be showcasing the final pieces in January so watch this space in the meantime some fun pictures from the event.

People in a university room with laptops and someone playing a guitar

People in a university room presenting data.

Presenting the concept of the datajam. People are in a room looking at a presentation.

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Toni Mey @ppxasjsm.bsky.social · 26/11/2024

I discovered the 3D printer at the university library. All the supports seemed a lot easier to remove in my head…

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Toni Mey @ppxasjsm.bsky.social · 24/11/2024

First snow this year! Just in time for talking about thermodynamics of phase changes in lectures.

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Reposted by Toni Mey

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · 22/11/2024

The Small Molecule Digital Chemistry group at Novo Nordisk is looking for a Senior Scientist in the computational chemistry team. Join a young, dynamic team of drug discovery scientists working with an in silico first mindset to advance pharmaceutical programs! *Closing date Nov 30th #chemjob

careers.novonordisk.com

Senior Scientist - Computational Chemistry

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Reposted by Toni Mey

Elisa Fadda @elisafadda.bsky.social · 21/11/2024

Looking fwd to see @altmetric.com linking @bsky.app to bioRxiv @biorxivpreprint.bsky.social and to all major journals that are in here or about to land! 👏🏻🤩💙🦋

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Reposted by Toni Mey

Rohan Gorantla @rohangorantla.bsky.social · 20/11/2024

Hi Bluesky! 👋 I'm a PhD student working on ML methods for Drug Discovery at Edinburgh with @ppxasjsm.bsky.social. Looking forward to connecting with fellow ML, CompChem, Bio and Drug Discovery folks!🧬💊💻 Sharing starter packs in 🧵 below that I found helpful in finding people working in the domain.

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Reposted by Toni Mey

Sukrit Singh @sukritsingh92.bsky.social · 19/11/2024

New preprint! We prospectively evaluate structure-based methods and measure how well they classify clinical kinase mutations as inhibitor–resistant or –sensitizing when compared against our NanoBRET assay. Alchemical methods are well-suited to modeling distal mutants! Link: doi.org/10.1101/2024...

doi.org

Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding

Small molecule kinase inhibitors are critical in the modern treatment of cancers, evidenced by the existence of over 80 FDA-approved small-molecule kinase inhibitors. Unfortunately, intrinsic or acqui...

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Toni Mey @ppxasjsm.bsky.social · 19/11/2024

Yesterday’s speaker dinner after a wonderful seminar by Dr Erna Wieduwilt from SDU telling us about LPMOs role in biomass catalysis!

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Toni Mey @ppxasjsm.bsky.social · 17/11/2024

How’s your Sunday evening?

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