Phil Biggin

Making PLUMED fly: a tutorial on optimizing performance PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. Whi...

A new tutorial manuscript is out! 🚀 Making @plumed.org fly: a tutorial on optimizing performance, by Daniele Rapetti, @bonomimax.bsky.social @carlocamilloni.bsky.social @bussigio.bsky.social and Gareth Tribello. arxiv.org/abs/2511.02699

Asymmetric gating of a homopentameric ion channel GLIC revealed by cryo-EM | PNAS Pentameric ligand-gated ion channels (pLGICs) are vital neurotransmitter receptors that are key therapeutic targets for neurological disorders. Alt...

Pleasure to be part of this work www.pnas.org/doi/10.1073/... with Sandip Basak at NTU where we show asymmetric gating in GLIC!

Thanks David!

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

Colin Kleanthous' fundraiser for Motor Neurone Disease Association Help Colin Kleanthous raise money to support Motor Neurone Disease Association

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!)

Can AI-predicted complexes teach machine learning to compute drug binding affinity? We evaluate the feasibility of using co-folding models for synthetic data augmentation in training machine learning-based scoring functions (MLSFs) for binding affinity prediction. Our results show th...

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

Editorial overview by Philip Biggin (University of Oxford) and Roderick Hubbard (University of York) 2025 issue of Current Opinion in Structural Biology - New Concepts in Drug Discovery (2025)

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...

Principal Scientist - Computational Chemistry

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

💯

Scientist – Biophysical Vernalis collaborates with a wide range of organisations to enable drug discovery programs through both short- and long-term projects

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

It was a real pleasure to host you! Thanks for the cool talk!

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 ⤵️🥳🥳🥳🎉🎉

Edinburgh supercomputer to get £750mn in UK spending review Funding comes after Labour initially pulled money for the project last July

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

Royal Society prize winner returns award in protest over Elon Musk Andrea Sella is latest scientist to express dismay over UK science academy’s refusal to criticise tech billionaire

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

Hello, fellow primates! 🙂

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

ChatGPT can now use RDKit! | Nicholas Runcie | 15 comments 🔥 Blog Post 🔥 ChatGPT now has access to RDKit. You can ask the models to write and execute cheminformatics code directly in the chat. I have briefly played with these models, and my highlights are: ...

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

The McClintock Letters – Cornell Advancing Science and Policy Club

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.

When theory came first: a review of theoretical chemical predictions ahead of experiments For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from t...

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/...

Structure-Activity-Relationships can be directly extracted from high-throughput crystallographic evaluation of fragment elaborations in crude reaction mixtures Fragment hits serve as starting points for lead-like compound development. A common approach to advancing from fragments is to build structure-activity relationships (SARs) from close analogues. One ...

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!

Allosteric Control of Super-Agonism in a Ligand-Gated Ion Channel Ligand-gated ion channels open in response to the binding of an agonist. The agonist binding site is typically located tens of Angstroms away from the channel gate, which lies within the membrane and ...

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!

2025 Greece Thematic Meeting | Biophysical Society The monthly newsletter for BPS members and friends.

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

On the failure of rescoring in virtual screening Why automated virtual screening and docking remains hard and why expertise remains essential

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...