"A transferable double exponential potential for condensed phase simulations of small molecules" now out in Digital Discovery! Great job by Joshua Horton, Simon Boothroyd, Pavan Behara & David Mobley! Newcastle Chemistry Open Force Field Initiative #compchem #ukriflf pubs.rsc.org/en/content/art…

@colegroupNCL/Joshua Horton introduce today's featured article: "We extend the Open Force Field Initiative software stack to automatically train an alternative to Lennard-Jones based force fields on >1000 physical properties." Read the #openaccess paper below! doi.org/10.1039/D3DD00…

Passionate about software development, #ML, atomistic modelling & supporting the OpenMM community? Apply to this research software engineering position with Julien Michel is also on Mastodon in Edinburgh! #compchem #ukchempostdoc #RSE elxw.fa.em3.oraclecloud.com/hcmUI/Candidat…

MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules. (arXiv:2312.15211v1 [physics.chem-ph]) #machinelearning #compchem arxiv.org/abs/2312.15211

MACE-OFF23 is trained on the high-quality SPICE dataset (doi.org/10.1038/s41597…). Tested on a wide range of torsion scans, it's comparable to the underlying DFT accuracy and much faster! An interface with QCEngine is coming very soon.

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!