Interested in multiscale #compchem methods and applications? Check out ccpbiosim.ac.uk/multiscale20… For conference details/speakers. From March 31 to April 2, in Manchester, UK. Registration deadline: February 3rd @ccpbiosim @CCP5UK

Great 😡 Instead of racial segregation, we now have gender segregation in the UK. theguardian.com/world/2026/m…

STOP, don't scroll, read the image and just think about it. ........ Yes it is crazy! Now read the (X) post. buff.ly/1FhKQlx

bioRxiv has a dedicated section for negative results. Use it. Share negative results. Your colleagues will appreciate it.

PhD project with GW4 BioMed DTP available (Sept '26)! Use #compchem multiscale reaction simulations & experiment to understand and combat antimicrobial resistance by Class C beta-lactamase #enzymes. More info: gw4biomed.ac.uk/overcoming-%… Deadline Oct 20th, but contact me by Oct 5th.

Latest @ChemRxiv preprint! "Scalable Low-Energy Molecular Conformer Generation with Quantum Mechanical Accuracy" Collaboration w/ @NVIDIAHealth We created ChEMBL3D, largest dataset of molecular 3D structures with 250M conformers for 1.8M drug-like molecules from ChEMBL. All optimized with QM accuracy and solvent effect.🚀 chemrxiv.org/engage/chemrxiv…

From QM/MM to ML/MM: A New Era in Multiscale Modeling 1. This review article explores the evolution from Quantum Mechanics/Molecular Mechanics (QM/MM) to Machine Learning/Molecular Mechanics (ML/MM) methods, highlighting how ML potentials offer a faster alternative to QM while maintaining accuracy. This transition is crucial for simulating complex biological and condensed-phase environments with reduced computational costs. 2. The article emphasizes the key challenge of coupling ML and MM regions, addressing this through three main strategies: Mechanical Embedding (ME), Polarization-Corrected Mechanical Embedding (PCME), and Environment-Integrated Embedding (EIE). Each strategy offers different trade-offs between accuracy and computational efficiency. 3. Mechanical Embedding (ME) is highlighted as the simplest approach, where the ML region interacts with fixed MM charges via classical electrostatics. This method is computationally efficient but neglects polarization effects, which can be critical in some systems. 4. Polarization-Corrected Mechanical Embedding (PCME) supplements a vacuum-trained ML potential with post-hoc electrostatic corrections. This approach preserves transferability while approximating environment effects, making it suitable for systems where polarization plays a significant role. 5. Environment-Integrated Embedding (EIE) involves training ML potentials with explicit inclusion of MM-derived fields. While this enhances accuracy, it requires specialized data and is more computationally intensive, making it ideal for applications where high fidelity is essential. 6. The review surveys existing ML/MM frameworks, categorizing them based on the embedding strategies used. It also highlights key applications, such as protein-ligand binding and solvation studies, demonstrating the practical utility of ML/MM methods. 7. The article concludes by discussing the current state-of-the-art in ML/MM and outlining future challenges, including the need for more transferable and general-purpose ML potentials, as well as the development of larger and more diverse training datasets. 📜Paper: doi.org/10.26434/chemrxiv-20… #MultiscaleModeling #MLMM #QM_MM #ComputationalChemistry #MachineLearning #Biophysics

It's #IndigenousPeoplesDay! Indigenous women and girls are keepers of invaluable scientific, environmental, and cultural knowledge. Yet, #AI systems often exclude or misrepresent them, reflecting colonial biases. To ensure inclusive AI governance, Indigenous women and girls must be empowered not only as users, but also as co-creators and regulators. #WeAreIndigenous

Paging the #ChemEd and #CompChem communities: Could you please help my MSc student with an education project, exploring how gen AI shapes the way we think, solve problems, and build confidence.

WE’RE BAAACK!!! #BlackInChemWeek2025 is gearing up for kickoff next week! Join us as we celebrate six years with our community! 🎉🥳

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 and Dr Deb Shoemark, and my collaborator Dr Richard Sessions for all their support and guidance.

🎉 Our preprint “Dynamic Behavior ... of the Polymyxin Resistance Determinant MCR-1 ... in the Membrane Environment” in colab with @Spencer_D60 @AdrianMulholla1 @marcvanderkamp is now published in JCIM. 📖 Read it here: pubs.acs.org/doi/10.1021/acs…

Science literacy is collapsing. And with it, the foundations of civilization. People fear vaccines more than viruses. So diseases we once defeated are coming back. They fear GMOs more than hunger. So we reject tools that could feed millions. They fear nuclear more than climate collapse. So we burn more coal. They trust influencers over scientists. So truth becomes a matter of opinion. This isn’t just ignorance. It’s a threat. You can’t solve 21st-century problems with 15th-century thinking. Science isn’t a luxury. It’s survival. Teach it. Defend it. Demand it.

Great picture. Incredibly deceptive and ignorant argument. Of course cows don't "create" carbon atoms. But they do ensure that roughly 20,000,000,000,000,000,000,000,000,000,000,000,000,000 carbon atoms are in the atmosphere where they help heat the planet instead of in plants where they don't. If you get rid of cows, replace very single nutrient they provide with plant or non-ruminant animal sources and you offset roughly 30 years of CO2 emissions.

Our development of machine-learned transferable coarse-grained models in now on Nat Chem! doi.org/10.1038/s41557-025-0… I am so proud of my group for this work! Particularly first authors Nick Charron, Klara Bonneau, @sayeg84, Andrea Guljas.

🚨 Check out the updated version of our latest preprint with @AdrianMulholla1, @ShakirAliSiddi4, @marcvanderkamp, and many others! 📄 Read it here 👉chemrxiv.org/engage/chemrxiv…

The #CCPBioSim Biomolecular Simulation Annual Conference will be in Southampton, UK, 14-16 July 2025. Registration is open! Early-bird deadline: May 19 Details and the registration link can be found at ccpbiosim.ac.uk/events/upcom… #compchem #biophysics

Not sure why the gutting of American science funding isn’t a bigger story. No one voted for it, it reduces American innovation and economic competitiveness in the near-term and long-term, and it isn’t even being done efficiently, if that were in fact the goal.