Joshua Horton
@joshhorton93
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Need high quality force fields for your work? Interested in a future where you can pick a force field for your specific problem and know what level of quality to expect? We are too. Reach out if you're interested in helping @openforcefield accelerate discovery and design.
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MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules #machinelearning #compchem
pubs.acs.org
Classical empirical force fields have dominated biomolecular simulations for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they...
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🦠 We’re excited to announce our first competition in partnership with @asap_discovery and @openmsf! 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
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Save the Date: https://t.co/b7xxTKI9ci 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
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@Jeff_Reinebold HEY COACH, @Jeff_Reinebold WHAT A GAME AT THE TOTTY, HOW DO THINK THE VIKINGS WILL DO NOW, 5-0 SUPERBOWL?! 🤙🏼
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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: https://t.co/iZ01JVJtqx
@ChemistryNCL @SciencesNCL
cole-group.github.io
Recently a team of us from Newcastle University were fortunate enough to enter the second Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenge. The full team comprised: Ben...
Announcing CACHE2 results! Crowdsourcing and conventional methods did as well as novel ML. Teams started from 4 fragments in the PDB. We tested their predictions and found double-digit µM hits. This is the state-of-the-art. @thesgconline @consciencemeds
https://t.co/Fbut1xK0yQ
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Many congratulations to @joshhorton93 for 3rd place in the @UniofNewcastle 2024 Open Research Awards for his work with @openforcefield using open science to design better force fields! And congrats to all the presenters - it's great to see so much open research!
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📢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 🧵 https://t.co/ZmYE2lkUdQ
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Interested in doing alchemistry directly with machine learning potentials? Check out this very exciting work by @jhmchem developing a soft-core MACE potential for organic molecules #compchem
arxiv.org
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations....
In our latest preprint, we introduce an efficient, alchemical free energy method compatible with maching learned forcefields, enabling calculation of hydration free energies with first principles accuracy! (1/5)
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🗓️The deadline is just two weeks away for contributed talk abstracts for the joint @ccpbiosim & @MgmsUpdates Annual Conference: Molecular Modelling in Structure-Based Drug Design! 1-3 July 2024, Newcastle, UK Register today at: https://t.co/ZukM4PeZnZ
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Very cool to see how @openforcefield tools, and #BespokeFit by @joshhorton93 @ChemistryNCL are being used in the drug discovery process! Try it out yourself here:
github.com
Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules. - openforcefield/openff-bespokefit
Sheena Khuttan from @SandboxAQ is talking about all the use cases for @openforcefield FFs and technology in their drug discovery process.
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A quick reminder that there's a great opportunity to work with @ColeGroupNCL and @openforcefield on everything #forcefield and the only standing between you and that position is a tiny bit of paperwork! #mariecurie
Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the @MSCActions Postdoctoral Fellowships scheme in collaboration with @openforcefield! Check eligibility criteria below and get in touch if interested⬇️
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Reminder one week left to apply to our @MosmedC #PhD position in physics-based modelling in collaboration with Genesis Therapeutics! #compchem
📢We have an exciting open PhD position available for Sept start with @MosmedC CDT and sponsored by Genesis Therapeutics, working on computational physics-based molecular modelling for drug discovery! Apply today (deadline 21st May):
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If you're at #alchemy24 check out posters by @joshhorton93 on new force field functional forms with @openforcefield & free energy workflows with @asap_discovery !
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An exciting new studentship opportunity is now available with @ColeGroupNCL. Advert closes 21st May, so make sure to get your application in soon! 👇👇👇👇👇👇👇👇👇👇👇👇👇👇 https://t.co/jv8RZR9w8c
ncl.ac.uk
Search scholarships and funding for postgraduate study at Newcastle University. Find financial support tailored to your course and eligibility.
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📢We have an exciting open PhD position available for Sept start with @MosmedC CDT and sponsored by Genesis Therapeutics, working on computational physics-based molecular modelling for drug discovery! Apply today (deadline 21st May):
ncl.ac.uk
Search scholarships and funding for postgraduate study at Newcastle University. Find financial support tailored to your course and eligibility.
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Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the @MSCActions Postdoctoral Fellowships scheme in collaboration with @openforcefield! Check eligibility criteria below and get in touch if interested⬇️
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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) https://t.co/naNUFXOiIA
github.com
This is a major update that roughly doubles the total amount of data. It particularly focuses on increasing the amount of chemical diversity and improving sampling of nonbonded interactions. It c...
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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 @wellingmax)!
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Josh has been working with @jchodera & the @asap_discovery team on free energy pipelines for compound prioritisation, including bespoke force fields built with @openforcefield BespokeFit and fragment elaboration with our FEgrow software #compchem
We're delighted to be collaborating with @asap_discovery to accelerate open science antiviral drug discovery, through a developmental project award to @MikeJWaring & a mentored project award to @joshhorton93 & @ColeGroupNCL! Read about the research here: https://t.co/pVBDCuzhjN
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