🔥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

🎉 Results of CACHE Challenge #2 are out! Five top-scoring teams from around the 🌍 used #AI, #CitizenScience, and #OpenSource tools to identify 7 promising hits that could lead to a pan-coronavirus treatment. Dataset is now publicly available to all! conscience.ca/news/cache-cha…

Thanks for the shout out, will take a look at this paper 👀In terms of NNPs, #BespokeFit is linked up to MolSSI's QCEngine, so can generate reference data with ANI and (since publication) AIMNet2 and MACE-OFF. Should help make these fast enough to be routine!

Corin Wagen Cole Group Thanks for the shout out! As Cole Group points out you can now use AIMNet2 with #BespokeFit thanks to the QCEngine interface, try installing via `conda install pyaimnet2` and selecting `wb97m-d3` or `b973c` as the method and `aimnet2` as the program.

Having a great time at #CMS2024! Here are Asma Feriel Khoualdi & Charlie Adams with their posters on de novo design of GALK1 inhibitors and electrostatic potential modelling with machine learning

Open-source competition finds potential coronavirus drugs: The seven early stage compounds are all freely available. cen.acs.org/pharmaceutical… .

Welcome to Newcastle! It's a beautiful day for a #NCLvisit, and thank you to everyone who has dropped by to chat to our wonderful volunteers!

We implement all methods in the Python package RED ("conda install conda-forge::red-molsim", github.com/fjclark/red) and provide a complete workflow to reproduce the work (github.com/michellab/Robu…). All data are available on Zenodo (zenodo.org/records/139027…). (5/6)

Do you run molecular simulations? Check out Finlay Clark's preprint on ChemRxiv to make sure you're not throwing away more data than you need to: #compchem

🔓Don't miss recent #OpenAccess work from our Editor-in-Chief, Mike Waring and colleagues on analysing the physicochemical properties of oral drugs approved by the FDA from 2000 to 2022, go check it out👀👇 pubs.rsc.org/en/content/art… 📍 Newcastle University Cancer Research Horizons

One Chemistry Nobel Prize (so far) for the list of 2008 Cambridge electronic structure discussion group presenters! 🎉 tcm.phy.cam.ac.uk/news/archive.h…

Save the Date: bit.ly/FEWorkshop25 We are happy to announce the dates for the Free Energy Workshop 2025! Please fill out the above form to register your interest and you will receive all updates concerning registration and abstract submission! #Alchemistry2025

I'm very pleased to announce the launch of #OpenADMET -- a new Open Molecular Software Foundation project and part of a much larger #Avoidome initiative led by James Fraser (A$AP J) John Chodera (he/him) and Sri Kosuri , and funded by ARPA-H.

Thanks so much Rachael Pirie for coming to speak to our new cohort, I'm sure it was an inspiring session!

Want to find out what our former PhD students are up to now? Check out the MoSMed CDT alumni showcase below, including Rachael Pirie's move from Newcastle Chemistry to NextMove Software

Yesterday, after 34+ years of excellence in teaching & research, Dr Julian Knight gave his last organic chemistry lecture at Newcastle. Then this happened...😍 Thanks so much to Julian, and all the staff and students that turned out to wish him well in his retirement! #WeAreNCL

Looking to develop an independent research career in the UK? Check out the Newton International Fellowships scheme below. Do get in touch if interested in developing a project related to (classical / machine learning) force fields, or workflows for computer-aided drug discovery

SAVE THE DATE: We’re hosting this years annual CCPBioSim conference in sunny Southampton on the 14th-16th July 2025. Stay tuned on here and at ccpbiosim.ac.uk/soton2025 for more information and announcements coming soon!

MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules | Journal of the American Chemical Society Cambridge University pubs.acs.org/doi/10.1021/ja…