We're delighted to be collaborating with ASAP Discovery to accelerate open science antiviral drug discovery, through a developmental project award to Mike Waring & a mentored project award to Joshua Horton & Cole Group! Read about the research here: asapdiscovery.org/awards/project…

Josh has been working with John Chodera (he/him) & the ASAP Discovery team on free energy pipelines for compound prioritisation, including bespoke force fields built with Open Force Field Initiative BespokeFit and fragment elaboration with our FEgrow software #compchem

We have published the prelim. speaker lineup and program over at the event page, we're incredibly excited for this lineup (including a keynote from Max Welling Max Welling)! bit.ly/alchemy-2024

We're excited to announce SPICE 2.0, a new foundation QM dataset for building ML potentials for biomolecular simulation! 🚀 💊 13K new PubChem molecules 🌊 water clusters and solvated molecules 🤝 amino acid-ligand pairs ⚛️ more elements (B, Si) github.com/openmm/spice-d…

Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the Marie Skłodowska-Curie Actions Postdoctoral Fellowships scheme in collaboration with Open Force Field Initiative! Check eligibility criteria below and get in touch if interested⬇️

An exciting new studentship opportunity is now available with Cole Group. Advert closes 21st May, so make sure to get your application in soon! 👇👇👇👇👇👇👇👇👇👇👇👇👇👇 ncl.ac.uk/postgraduate/f…

📢We have an exciting open PhD position available for Sept start with MoSMed CDT CDT and sponsored by Genesis Therapeutics, working on computational physics-based molecular modelling for drug discovery! Apply today (deadline 21st May): ncl.ac.uk/postgraduate/f…

If you're at #alchemy24 check out posters by Joshua Horton on new force field functional forms with Open Force Field Initiative & free energy workflows with ASAP Discovery !

Reminder one week left to apply to our MoSMed CDT #PhD position in physics-based modelling in collaboration with Genesis Therapeutics! #compchem

A quick reminder that there's a great opportunity to work with Cole Group and Open Force Field Initiative on everything #forcefield and the only standing between you and that position is a tiny bit of paperwork! #mariecurie

🗓️The deadline is just two weeks away for contributed talk abstracts for the joint CCPBioSim & MGMS Annual Conference: Molecular Modelling in Structure-Based Drug Design! 1-3 July 2024, Newcastle, UK Register today at: ccpbiosim.ac.uk/newcastle2024

Very cool to see how Open Force Field Initiative tools, and #BespokeFit by Joshua Horton Newcastle Chemistry are being used in the drug discovery process! Try it out yourself here: github.com/openforcefield…

Interested in doing alchemistry directly with machine learning potentials? Check out this very exciting work by Harry Moore developing a soft-core MACE potential for organic molecules #compchem arxiv.org/abs/2405.18171

📢Passionate about molecular modelling, software engineering and improving force fields? We are recruiting for a 2-year (senior) research associate position in computational chemistry funded by a UKRI Fellowship. Deadline 23rd June. More details below 🧵 jobs.ncl.ac.uk/job/Newcastle-…

Many congratulations to Joshua Horton for 3rd place in the Newcastle University 2024 Open Research Awards for his work with Open Force Field Initiative using open science to design better force fields! And congrats to all the presenters - it's great to see so much open research!

Very excited to have taken part in the CACHE2 hit finding challenge. Thank you so much to the organisers and well done to all the participants! We've written up some of our experiences in this blog: cole-group.github.io/2024/09/10/cac… Newcastle Chemistry Sciences at Newcastle

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

🦠 We’re excited to announce our first competition in partnership with ASAP Discovery and Open Molecular Software Foundation! Test your skills across three sub-challenges revolving around SARS-CoV-2 and MERS-CoV Mpro: 🧩 Ligand Poses: Given a training set of SARS-CoV-2 Mpro X-ray structures, predict

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