Robin Corey

👋🏻 #bluesky GPCR

🚀 Want to get to know me a bit better?
⚗️ Curious about what I’ve been working on?

I had a fun chatting on the Dr. GPCR #podcast to talk about my #journey, #research, and everything in between!

🎥 Watch on YouTube: lnkd.in/gzGQYX-x
🔗 Podcast: lnkd.in/gbcGj_HH

#GPCR #compchem

We are proud to be a founding contributor to lipidinteractome.org, a repository developed by @tafesselab.bsky.social & Schultz lab to increase accessibility to proteomics data from multi-functionalized lipid analogs! Check out the website & preprint: arxiv.org/abs/2507.23101 #lipidtime

The Martini 3 Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior Lipid membranes are central to cellular life. Complementing experiments, computational modeling has been essential in unraveling complex lipid-biomolecule interactions, crucial in both academia and industry. The Martini model, a coarse-grained force field for efficient molecular dynamics simulations, is widely used to study membrane phenomena but has faced limitations, particularly in capturing realistic lipid phase behavior. Here, we present refined Martini 3 lipid models with a mapping scheme that distinguishes lipid tails that differ by just two carbon atoms, enhancing the structural resolution and thermodynamic accuracy of model membrane systems including ternary mixtures. The expanded Martini lipid library includes thousands of models, enabling simulations of complex and biologically relevant systems. These advancements establish Martini as a robust platform for lipid-based simulations across diverse fields.

Our collaborative work "The #Martini3 #Lipidome: Expanded and Refined Parameters Improve Lipid Phase Behavior" is now published in #ACSCentralScience! 🎉

📄 Read: pubs.acs.org/doi/10.1021/...

💾 GitHub: github.com/Martini-Forc...

#MolecularDynamics #Biophysics #Simulations #Lipids

I’m really happy to share that I’ve passed my PhD viva in Computational Biochemistry! It’s been an exciting journey and I’m profoundly grateful to my supervisors Dr @marcvanderkamp.bsky.social and Dr Deborah Shoemark, and my collaborator Dr Richard Sessions for all their support and guidance.

Once in a lifetime opportunity:

If you’re a bioRxiv screener and want to be the first to read

A Bayesian approach to interpret time-resolved experiments using molecular simulations

now is your chance 😉

Applications for this position are closing tomorrow! Get yours in quickly 😁

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...

A stylized image of the molecular model of a mitochondrial crista, with proteins and lipids shown

What better way to use my first proper post than to share my first big piece of post-doctoral work with @cg-martini.bsky.social!
Here, we used integrative modelling to build and simulate a mitochondrial cristae.
Find the paper here (rdcu.be/eujAC) or see below for a quick overview 👇

It was great to help out the lipids with these two Mycobacterial enzymes. Fantastic work from the Mancia lab!

🎉We proudly present our recent contribution to deciphering the #catalysis mechanism of 👉 #F1-ATPase: Our model reconciles the decade-long bi-site vs. tri-site controversy, clarifying that both pathways contribute depending on #ATP concentration and more... #MarkovModel #Bayes @mpi-nat.bsky.social

A porin-like protein used by bacterial predators defines a wider lipid-trapping superfamily Nature Communications - This study reveals that an outer membrane protein from the predator Bdellovibrio bacteriovorus forms a pentameric assembly that traps a lipid monolayer within. This allows...

New paper out, with a contribution from Dom Gurvic and I; led by Andy Lovering and @lalouxlab.bsky.social:
www.nature.com/articles/s41...

Very proud and honored to have recieved the SCALE-it Best PhD Award for Best Interdisciplinary Work! A great celebration, and a big thanks to @ihaenelt.bsky.social for her kind words and a fantastic time during my PhD!

Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design - Nature Communications Here the authors combine a deep generative model with structure-based drug design and prospectively validate functionally active, nanomolar, A2A adenosine receptor ligands and solve their crystal stru...

Closing the loop on #GenAI for #GPCR #SBDD

www.nature.com/articles/s41...

tinyurl.com/yeyhfr7j

felicitations Directeur!

This is now official: I got a CNRS "Directeur de Recherche" position!

I would like to thank all my collaborators and colleagues as well as the members of my team with whom I have the chance to do great science that was credited by this position. 🙏

Are you studying biophysical phenomena @interfaces ? Then check-out our newest toolbox doi.org/10.1016/j.bp..., featuring membranes and biopolymers (basic+advanced) analyses in 2D! 🫓 🏄 🦠🧬🧶 🪢Awesome Collab with @vmonje.bsky.social 's group! Video intro HERE!

🧪 New preprint: "Generative Modeling of Full-Atom Protein Conformations using Latent Diffusion on Graph Embeddings"

We generate complete, all-atom protein conformational ensembles, capturing both backbone and side-chain dynamics of, e.g., the Dopamine D2 receptor.

arxiv.org/abs/2506.17064

"Writing a peer review, then, or even going from initial notes to the final text, requires capacities that an LLM simply lacks: our unique perspective, training, values, ethics, domain expertise, understanding of editorial priorities and perceptions of the authors" 👏🏻👏🏻👏🏻⬇️

Insights into the Enhanced Ceftazidime Hydrolysis by Ent385 AmpC β-Lactamase from Multiscale Simulations The emergence of multidrug-resistant bacteria poses a significant threat to public health. Particularly, they are becoming increasingly resistant to β-lactam antibiotics, which are one of the most important drug classes for the treatment of bacterial infections. Ceftazidime-avibactam has shown promising activity against highly drug-resistant bacteria, including carbapenem-resistant Enterobacterales. However, an Ala294-Pro295 deletion in the Class CE. cloacaeAmpC β-lactamase can confer reduced susceptibility to these agents. In this study, we investigated the molecular mechanisms underlying the enhanced hydrolysis of ceftazidime by E. cloacae Ent385 AmpC β-lactamase with the deletion using quantum mechanics/molecular mechanics (QM/MM) simulations. We used constant pH molecular dynamics simulations of the β-lactamase-ceftazidime acyl-enzyme complex to verify the likely protonation states, confirming Tyr150 primarily exists as a tyrosinate. We then used QM/MM (DFTB2/ff14SB) umbrella sampling to calculate the reaction-free energy barriers (Δ‡G) for the deacylation step of cephalosporin hydrolysis. This reveals that Tyr150 (rather than the substrate) acts as the base. Importantly, the difference in Δ‡G between the canonical E. cloacae AmpC (P99) and the Ent385 variant with Ala294-Pro295 reinserted, on the one hand, and the Ent385 variant, on the other, was in very good agreement with the difference deduced from experimental kinetic data. Detailed analysis of the transition state ensembles, alongside additional simulations, shows that the Ala294-Pro295 deletion allows the entrance of an additional water molecule that helps stabilize the tetrahedral intermediate. Overall, our QM/MM simulations provide valuable insights into the reaction mechanism and reasons for enhanced ceftazidime breakdown. The protocol used in this study successfully captures the kinetic differences observed among the studied variants. This approach can be employed to investigate other Class C β-lactamase variants with similar features, providing insights into their mechanisms and potential contributions to reduced susceptibility to antibiotic treatments.

Our first foray into Class C beta-lactamases - explaining how #antibiotic ceftazidime is broken down more easily by AmpC variants.
#AMR
#enzymes
#compchem

Great work by @andersonlimaaa.bsky.social, as @royalsociety.org fellow

ACS Catalysis (Open Access): pubs.acs.org/doi/10.1021/...

Félicitations Matthieu!

I have defended yesterday my HDR. I would like to especially thank the members of my jury: Cécile Albenne, Célia PLISSON, Juan Cortés, @nathaliereuter.bsky.social , Sébastien Fiorucci , and Patrick Fuchs ! It was a wonderful moment of discussions about science and also beyond!

Great collab with @robincorey.bsky.social & @pstansfeld.bsky.social! Thanks Wei-Chuen Poh for some help too! Do take a look and give us some comments! #MicroSky #SGBUG
www.biorxiv.org/content/10.1...

Super excited to share our latest work revealing impt of protein-lipid interactions for the pri fn of the Tol-Pal complex in maintaining outer memb lipid homeostasis in E. coli! Huge discovery by Nadege Lim in collab @pstansfeld.bsky.social @robincorey.bsky.social 1/7
www.biorxiv.org/content/10.1...

Image shows the front page of the paper listing author names, journal title and the abstract. The link will take you to the same page

New paper 🚨super proud of this collaborative effort, and grateful to my co-authors for answering the reviewer comments whilst I was on mat leave. You can find it here pubs.rsc.org/en/content/a...

Excited to present my work at the Inaugural GPCR-UK Network Meeting this September in Cambridge: gpcr-uk.org/programme/. Thank you to the organizers for putting together such a fantastic programme! Looking forward to meeting new GPCR enthusiasts and connecting with UK-based investigators. 🇬🇧

It is online since a few days, so time to recap: Our first steps in a new field of bacterial polysaccharide secretion, focused on Pel system from Pseudomonas aeruginosa:
www.nature.com/articles/s41...

Excited to unveil Boltz-2, our new model capable not only of predicting structures but also binding affinities! Boltz-2 is the first AI model to approach the performance of FEP simulations while being more than 1000x faster! All open-sourced under MIT license! A thread… 🤗🚀

Asymmetric Nature of MscL Opening Revealed by Molecular Dynamics Simulations The bacterial mechanosensitive channel, MscL, opens in response to elevated membrane tension during osmotic shock. Some mutations, like L17A and V21A, can reduce the activation tension threshold, thus...

MscL channel opens up asymmetrically! Check out our latest story, spearheaded by my brilliant postdoc Olga

pubs.acs.org/doi/10.1021/...

As @rolanddunbrack.bsky.social recently discovered, one of the issues with the ipTM score used AF2 to represent the ipTM score is that it is biased by disordered regions of the protein outside the binding interface. To address this, he implemented a new metric, ipSAE.

levitate.bio/alphafold/mu...