Complete collection of the COSB edition on New Concepts in Drug Discoverythat Rod Hubbard and I edited is now online. My deepest thanks to all authors for their excellent articles! www.sciencedirect.com/special-issu...

"R&D is the driver of domestic economic growth" and we also know that graduate students are the engine room of R&D. So why cut studentships? @wellcometrust.bsky.social

My wonderful colleage Colin Kleanthous is raising money for the MND association. Please support Colin in this worthy endeavor! www.justgiving.com/page/colin-k... (Please repost!)

Latest pp with Aniket Magarkar @boehringerglobal.bsky.social - We evaluated the potential of co-folding models to generate synthetic protein–ligand complexes for training machine learning-based scoring functions. arxiv.org/abs/2507.07882. Btw - Wei-Tse Hsu at this GRC tinyurl.com/3knvp3wn

Job advert to come and work with me on tuberculosis closes tomorrow (Friday) at noon! Part of #OxCOD4TB bit.ly/4ndKOhF @ndm.ox.ac.uk @modmedmicro.bsky.social @oxfordbrc.bsky.social

Was a great pleasure to work with Rod Hubbard on this COSB issue on drug discovery. Thanks to all the authors who contributed! www.sciencedirect.com/science/arti...

Opportunity for computational chemist at Syngenta (Bracknell UK) #agrochem #CompChem #cheminformatics #AI #ML #UKChemJobs #ChemJobs #chemsky 🧪 jobs.syngenta.com/job/principa...

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Opportunity for biophysical scientist at Vernalis (Cambridge UK) #biochem #biophysics #assay #AnalChem #PhysChem #UKChemJobs #ChemJobs #chemsky 🧪 www.vernalis.com/vacancies/sc...

Too cool to be true? 😎 Nope! GlycoShape ReGlyco runs on PyMol through the GlycoMe interface 🥰😍 check out this fab #glycotime tool from Hiren @glyco.me and Ojas @ojas-singh.bsky.social ⤵️🥳🥳🥳🎉🎉

Long overdue,but this is a huge relief and great news for computational research in the UK! www.ft.com/content/b1e9...

First full day of the Summer School on Biomolecular Simulations 2025 in Sardinia 😎 🏖️ It's mostly about #moleculardynamics and #GROMACS with lectures and hands-on tutorials Check out these useful MD tricks from Prof. Berk Hess👇

So much waste and harm could be avoided if we just treated these as fragile, dangerous tools suited for very specialized use cases, like we do with lasers and circular saws, and not as magic thinking beans

www.ft.com/content/8778... Kudos to Andrea Sella for taking a stand against @royalsociety.org’s inaction over Elon Musk FRS

We'd be a lot better off if we dump the religions and accept this.

ChatGPT can now not only write, but also execute, RDKit code www.linkedin.com/posts/nichol... #compchem

Federal funding for research is under unprecedented threat. How the public responds to this threat depends on whose stories they hear. To increase public awareness of the value of federally-funded research, join the McClintock Letters Initiative.  buff.ly/P85PopY

This is such a big problem, perhaps especially in the decorous UK: scientists really don't want to appear unseemly or to "get political" in gatherings like this, even while what is happening (to NASA in this case) is cataclysmic. I've experienced it myself several times.

Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem 🧪 doi.org/10.1515/pac-...

Our new review article led by Jordan Kramer: Platforms for studying cell–cell recognition by immune cells onlinelibrary.wiley.com/doi/10.1111/...

Great work from @haroldgrosjean.bsky.social and Kate Fieseler on how to extract SAR from HT crystallographic evaluation of fragment elaborations in crude reaction mixtures! @oxfordbiochemistry.bsky.social @diamondlightsource.bsky.social @oxfordstatistics.bsky.social chemrxiv.org/engage/chemr...

Looks useful!

Latest from the lab - Excellent work from Franco Viscarra! Franco used simulations to find the mode of action of a nicotinic "super-agonist" - then supported that with SDM and e-phys. Super-agonist, super-cool! Check it out here: www.biorxiv.org/content/10.1...

Hope we can hear about this soon - first hand when you visit!

Showcase your research at the BPS Thematic Meeting Understanding Peripheral Membrane Protein Interactions: Structure, Dynamics, Function and Therapy in Thessaloniki, Greece from November 9 – 13, 2025

New post: On the failure of rescoring in virtual screening. Or why automated virtual screening and docking remains hard and why expertise remains essential. medchemash.substack.com/p/on-the-fai...

Looking forward to Robert Insall’s talk next week on “Why computational modelling is the best way to understand cell migration”! Tuesday 27 May 2025 | 12.00pm -1:00pm (BST) at UCLs LMCB, 2nd Floor Seminar Room. Register at the link below! www.eventbrite.co.uk/e/ucl-comput...

Opportunity for computational chemist at Vertex (Oxford UK) ref: REQ-24796 | closing: 31-May-2025 #CADD #CompChem #cheminformatics #UKChemJobs #ChemJobs #chemsky 🧪 vrtx.wd501.myworkdayjobs.com/Vertex_Caree...

The Department for Science, Innovation and Technology have today announced the criteria that will be used by government to set 10-year R&D budgets. We welcome this positive step towards a long-term sustainable policy platform that allows the UK R&D sector to thrive.

Special issue call for papers: Modeling Biology at Multiple Scales: From Macromolecules to Cells, Dedicated to Jie Liang.

Also very disconcerting to learn that the UK is rather unique in its bizarre approach of separating out AI compute from physical simulation. Every other major player bundles all compute together which seems way more efficient to me.

Was great to be at the celebration of archer2 this week. Awesome displays of physical simulations across a massive range of topics! We need big HPC !

Join us for the next #MDDBwebinar: DynaRepo and beyond, exploring macromolecular dynamics, allosteric signaling & binding site predictions - presented by researchers from Inria and LPCT, Université de Lorraine, France. 🗓️ May 27, 13:00 CEST More info 🔗 bit.ly/43rQKeT #MDDB #OpenScience #FAIRdata

In spite of intimidation tactics, some scientists risk speaking out against tyranny: www.science.org/content/arti...

Yup…

Write to your MP (esp. if they are Labour) to protest these damaging proposals. I just have.

So, how many genetic diseases come down to good ol’ loss-of-function in the targeted protein? Your estimate is probably too high:

Join us to explore how #MolecularDynamics simulations support and accelerate drug discovery! 🗓️ Sep 29 - Oct 1 📍 Montelino (PG), Umbria, Italy Read more and register ➡️ bit.ly/3GFShFs #MDDB #DrugDiscovery #FAIRdata #OpenScience

A great opportunity to work with the GROMACS development team in Sweden on enhanced sampling in molecular dynamics🔝🖥️🇸🇪 ℹ️ More information: bioexcel.eu/u583 🗓️ Application deadline: 2 June 2025 #jobs #moleculardynamics

Been thinking about biomembranes? Wondering what next decade of research will be? Wonder no more: there's an awesome conference coming up in Copenhagen in July!! From simulations to cells and everything in between. 5 days left to submit abstract - APPLY! www.biophysics.org/blog/beyond-...

Congratulations! @jansenlab.bsky.social @oxfordbiochemistry.bsky.social www.nature.com/articles/s41...

Great stuff but it would have even more impact if the government properly laid out commitment to HPC that is not just solely AI.

Ten new Fellows have joined the Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship programme at Oxford University. Find out more ⬇️

Sounds hauntingly familiar…

Computational modelling of toroidal membranes at division and fission sites https://www.biorxiv.org/content/10.1101/2025.05.02.651843v1

And should have been done 10 years ago…

Absolutely this…!

🧪We need more of this criticism. But don't get me started on RFK's ignorance of why universities can't "live with" 15% cap on direct costs. www.science.org/content/arti...

Solve the world’s biggest challenges - as an Ellison Scholar! Applications are now open for fully funded undergraduate study at @ox.ac.uk starting in October 2026. For more information and to apply, visit: eit.org/ellisonscholars/undergraduate 📽️ Juncao_oxford 🎼 Distance by Normal the Kid

Huge congratulations to our own Gero Miesenböck, Waynflete Professor of Physiology, who has been elected to the US National Academy of Sciences. www.nasonline.org/news/2025-na...