Happy that simulations, performed by Gabriel Diaz, stellar master student in the team, helped to decipher how PIP2 lipids help recruiting Munc13 protein to prime synaptic vesicle Collaborative work led by F. Pincet @normalesup.bsky.social full story at @pnas.org : www.pnas.org/doi/10.1073/...

✨Happy to share my latest work on GROMACS constant pH: 🔗 chemrxiv.org/doi/full/10.... 🔬 I parameterized titratable residues for Amber99sb-ildn and OPLS-AA/M force fields for constant pH MD in GROMACS, and benchmarked the accuracy using computational titrations across a set of proteins!

Celebrating #BiophysicsWeek T&C partnered with Phase Space Invaders podcast: Robert Best @sonyahanson.bsky.social @xuhuihuangchem.bsky.social and host @milosz-wieczor.bsky.social Episode 32: Driving the Future of Biophysics: What’s Next in Theory and Computation? www.buzzsprout.com/2313153/epis...

Episode 32 - Robert Best, Sonya Hanson, Xuhui Huang: Driving the Future of Biophysics. What’s Next in Theory and Computation? - Phase Space Invaders (ψ)

With the convergence of data, computing power, and new methods, computational biology is at its most exciting moment. At PSI, we're asking the leading researchers in the field to discover where we're ...

buzzsprout.com

#BPS2026 The T&C subgroup is hosting a fun event on Saturday evening, Feb 21st 🎉 Open bar for 2 hours + food! Tickets are selling fast, so sign up soon: www.biophysics.org/2026meeting/...

🌟 New Tool Alert! 
We present MemPrO – a toolkit for orienting and building membrane protein systems: 
✅ Membrane protein orientation 
✅ Mixed membrane building 
✅ Double membranes & curvature 
✅ Peptidoglycan cell wall support 🔗 github.com/pstansfeld/mempro 
📖 pubs.acs.org/doi/10.1021/...

MemPrO: A Predictive Tool for Membrane Protein Orientation

Membrane proteins play a vital role in numerous cellular processes, including ion transport, intercellular communication, and antibiotic resistance. Ensuring their accurate orientation within lipid bi...

pubs.acs.org

All I want for Christmas is your feedback in our preprint! Happy to share work from Daniil Lepikhov, Laura Sandner and me, where we show that including information from the enzyme-substrate interaction interface in deep learning models can improve the prediction of Michaelis constants. #compchem

Take advantage of this fantastic opportunity to become part of the SCALE community! Several professorships and group leader positions are available at Goethe University and FIAS. We are looking for professors in the fields of molecular microbiology, cellular biochemistry, and molecular biochemistry.

SCALE - SubCellular Architecture of LifE@scale-cluster-ffm.bsky.social · 8mo ago

⏰Call for Applications - Join Our Team and Help Shape Our Cluster @goetheuni.bsky.social and the Cluster of Excellence SCALE - Subcellular Architecture of Life are seeking 3 highly motivated scientists to join a vibrant and innovative research community on Campus Riedberg. Share with your network!

Hi all!! At some point I passed 1K followers! Time for a re-intro! My name is Fiona! I am originally from Florida, did my postdoc at UCSD now I am a Junior Professor at the University of Freiburg in the Institute for Physical Chemistry, lets connect! I also love the ocean and halloween costumes!

Exciting new preprint from PhD student Bryony Clifton in @adamgrieve.bsky.social lab with input from me, mixing AF2, BioEmu, and MD.

adam grieve@adamgrieve.bsky.social · 8mo ago

Add our first pre-print to your reading list? Using AF2 and MD, we've characterised structures and conformational ensembles of human rhomboid proteases - and revealed some surprises along the way. Feel v.lucky to work alongside Bryony & @robincorey.bsky.social! Please share: tinyurl.com/3h8r7f5y

rdcu.be/eRxNf here our new study on the characterization of the lipopolysaccharide holotranslocon, LptDE and the newly identified subunits LptM and LptY. Great collaboration with @fronzeslab.bsky.social @pstansfeld.bsky.social @JulienMarcoux @YvesQuentin

Structural basis of lipopolysaccharide assembly by the outer membrane translocon holo-complex

Nature Communications - The asymmetric distribution of lipopolysaccharide (LPS) on the surface of the bacterial outer membrane is essential and crucial for antibiotic resistance. Here, authors...

rdcu.be

Very happy to share our work on lipopolysaccharide assembly by the Lpt complex, published today in @natcomms.nature.com Fantastic collaboration with @raffaeleieva.bsky.social l and t @pstansfeld.bsky.social Congrats to all authors, especially Haoxiang, Axel & Violette 🔗 doi.org/10.1038/s414...

Structural basis of lipopolysaccharide assembly by the outer membrane translocon holo-complex - Nature Communications

The asymmetric distribution of lipopolysaccharide (LPS) on the surface of the bacterial outer membrane is essential and crucial for antibiotic resistance. Here, authors characterize the LPS translocon...

doi.org

IT'S HAPPENING! 💥 I'm psyched to launch the collaboration between @qedscience.bsky.social & @openrxiv.bsky.social @biorxivpreprint.bsky.social! Preprint + q.e.d = your science is out there, and anyone can appreciate it. Let's care about making discoveries, and not on “getting published” (1/3) 👇

Excited to share our latest @nature.com: How does naloxone (Narcan) stop an opioid overdose? We determined the first GDP-bound μ-opioid receptor–G protein structures and found naloxone traps a novel "latent” state, preventing GDP release and G protein activation.💊🧪 🧵👇 www.nature.com/articles/s41...

*If you would like to be considered for a talk at this workshop, please register & submit an abstract by 7 November* We also have a fantastic line-up of invited speakers: Matteo Degiacomi, Lucie Delemotte, Weria Pezeshkian, Mohsen Sadeghi & Ilpo Vattulainen Registration: aias.au.dk/events/show/...

3rd Annual Danish Workshop on Advanced Molecular Simulation

aias.au.dk

Anna Duncan@drannaduncan.bsky.social · 10mo ago

Registration now open for the '3rd Annual Danish Workshop on Advanced Molecular Simulation' Join us in beautiful Aarhus for a 2-day workshop on biomolecular simulations! 9-10 December 2025 Link for registration: aias.au.dk/events/show/...

🔬 CECAM Workshop: “Integrative and Multiscale Modelling Approaches to Illuminate CryoEM/ET Data” Join us in Toulouse, 24–26 March 2026, to explore how molecular simulations, AI tools, can be integrated to cryo-EM and cryo-ET data. 🧬 Selection: brief CV + motivation letter required. Apply 👇

📜 New preprint! We developed PoGö, an algorithm to optimize the essential dynamics of GöMartini proteins based on all-atom simulations: www.biorxiv.org/content/10.1...

Passionate about GPCRs and molecular pharmacology? We’re looking for a PDRA to use computational molecular modelling and in vitro approaches (BRET etc) to uncover how the nitazene classe of synthetic opioids work. Learn more and apply: www.bristol.ac.uk/jobs/find/de... Reposts appreciated!

Registration now open for the '3rd Annual Danish Workshop on Advanced Molecular Simulation' Join us in beautiful Aarhus for a 2-day workshop on biomolecular simulations! 9-10 December 2025 Link for registration: aias.au.dk/events/show/...

Are the lipids associated with static protein structures there as long-lived ligands or an effect of preferential solvation? This computational-experimental framework shows the way! #lipidtime #compchem www.nature.com/articles/s41...

Molecular basis for the regulation of membrane proteins through preferential lipid solvation - Nature Chemical Biology

Static protein structures can capture the association of lipids, but it is unclear whether the association is due to lipids acting as long-lived ligands or the solvation of preferred lipids around the protein. A computational-experimental framework has now shown that for the protein CLC-ec1, it is the change in lipid solvation energies that drives dimerization, with preferred lipids around the protein modulating this driving force.

nature.com

Fancy doing a PhD in Bristol? Collab with us and @robincorey.bsky.social and Vicki Gold Labs. Then check these out! gw4biomed.ac.uk www.findaphd.com/phds/project...

GW4 BioMed MRC DTP - GW4 BioMed MRC DTP

The GW4 BioMed MRC Doctoral Training Partnership is a collaboration between Bath, Bristol, Cardiff and Exeter Universities.

gw4biomed.ac.uk

🚨🧠🔬 A major breakthrough in molecular neuroscience: I am excited to share a new story from our lab, published in accelerated format today by @nature.com: "Delta-type glutamate receptors are ligand-gated ion channels" Read more here (free article link): rdcu.be/eGIKz

Academic authors, here's a peek into the black box of journal publishing from an journal editor if you can bear it:

Great opportunity for a recent PhD graduate to apply molecular dynamics and gain cryo-EM experience on an exciting project. Beautiful campus, world-class research institute, and a highly supportive, collaborative lab.

The Gold Lab@the-gold-lab.bsky.social · 11mo ago

We are recruiting 2 postdocs to work on bacterial motility using a combination of cryoEM, FLM and MD. An exciting collaboration with Kirsty Wan @micromotility.bsky.social Wolfram Moebius @wolframmoebius.bsky.social and Daniel Kattnig. Please see links in the thread below!

We are recruiting 2 postdocs to work on bacterial motility using a combination of cryoEM, FLM and MD. An exciting collaboration with Kirsty Wan @micromotility.bsky.social Wolfram Moebius @wolframmoebius.bsky.social and Daniel Kattnig. Please see links in the thread below!

Membrane Biology: Nothing can replace polyunsaturated lipids Genetic studies reveal that polyunsaturated lipids do more than simply increase the fluidity of the cell membrane. buff.ly/qcLJNUN

New from our lab! 🚀 ParametrizANI - a #NeuralNetworks tool for molecular parametrization. Predicts potential energy surfaces with near-DFT/CC accuracy, at a fraction of the computational cost! #AI #QuantumChemistry #CompChem #ML 🤖 chemrxiv.org/engage/chemr... Try it: github.com/palermolab/P...

GitHub - palermolab/ParametrizANI: ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI

ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI - palermolab/ParametrizANI

github.com

👋🏻 #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

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

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.

pubs.acs.org

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.