🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

A pleasure to work with Ben Ries, Irfan Alibay, Nithishwer Mouroug Anand (Department of Biochemistry at Oxford University) and Aniket Magarkar to help automate ABFEs into a cluster workflow - Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery | JCIM pubs.acs.org/doi/10.1021/ac…

Interested in what OpenFF is doing, but hard to see the big picture from our individual publications? We just published a review/perspective in J Phys Chem B that summarizes/highlights recent work! pubs.acs.org/doi/10.1021/ac…

🚨JCTC alert 🚨: My work in Shirts Research Group with Michael Shirts was just published in JCTC Papers JCIM & JCTC Journals - Replica exchange of expanded ensembles (REXEE): A generalized ensemble approach with enhanced flexibility and parallelizability! pubs.acs.org/doi/epdf/10.10… #compchem (1/2)

Differentiable simulation to develop molecular dynamics force fields for disordered proteins pubs.rsc.org/en/content/art…

Signed by over 120 experts, our letter highlighting the urgent need for a collaborative effort to establish a #FAIR database for #MolecularDynamics simulation data, is now on Arxiv. 📎 Read it here: bit.ly/3WjcC7x 📝Support our statement: bit.ly/3zVS3qm #MDDB

I for one think that, for ML force fields to be useful for biomolecular simulations, it's okay to be less accurate, but should really be a lot faster, more stable, more interpretable, and more generalizable---a review on the space between MM and ML: arxiv.org/abs/2409.01931

Have you ever wondered how well alchemical free energy methods for zinc-based metallo-proteins with classic forcefields and open-source software tools fare? Then check out our latest preprint by my student Jonna Jasmin Güven to find out more: shorturl.at/SKS5k

I have two job adverts open at the minute: - A PhD position on fast MLIPs for biomolecules (www2.mrc-lmb.cam.ac.uk/students/inter…) - A postdoc position on developing a universal molecular mechanics force field (nature.com/naturecareers/…) Feel free to get in touch with questions.

Are you interested in combining #CompChem with #MachineLearning for data-driven catalyst optimization? Check out this exciting #PhD opportunity! In partnership with Antonia Mey (Antonia Mey). Deadline: 6th January e4-dtp.ed.ac.uk/e5-dtp/supervi…

A PhD position on the characterization of glycoprotein interactomes is available in my group at the University of Edinburgh's School of Chemistry. This is a competitive application in the scope of the EastBio DTP, for details see shorturl.at/0MoWN

Using ML in binding free energy calculations for drug discovery? Share your work at our #Pacifichem symposium CLH019 "Machine learning for calculation of accurate protein-ligand binding free energies for drug discovery"! Abstracts close April 2. pacifichem.org/scientific-pro…

Now published in J Phys Chem B! Check out our work showing that simulations predict the impact of distal mutations on kinase-inhibitor binding, and our experimental NanoBRET dataset of 94 kinase mutations that provide a benchmark for future methods. Link: pubs.acs.org/doi/10.1021/ac…

Free Energies of Solvation in Benzene and Hexafluorobenzene: Is Explicit Polarization Needed? | The Journal of Physical Chemistry B pubs.acs.org/doi/10.1021/ac…