An open source, open science, and open data approach to better biomolecular force fields.
Joined October 2018
- Tweets289
- Following34
- Followers3.6K
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Open Force Field Initiative retweeted
You can now read about some of @openforcefield's open research practices, including the industry benchmark and BespokeFit software development, in @joshhorton93's prize winning case study: ncl.ac.uk/mediav8/library/fi…
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!
Open Force Field Initiative retweeted
On Friday (April 5), the MolSSI QCArchive/OpenFF server logged over 1.09 million completed calculations in 24 hours--over 12 per sec, for creating better forcefields by @openforcefield. 🙏to the National Research Platform for supplying all the compute for this important endeavor!
Open Force Field Initiative retweeted
Gave an invited talk a few weeks back at @MSKCancerCenter on alchemiscale (github.com/openforcefield/al…), and how we're working to scale out alchemical free energy calculations to support open data antiviral discovery for @asap_discovery via @foldingathome.
Open Force Field Initiative retweeted
We should be all set for the @openforcefield workshop at the @ccpbiosim training week with @mwt_dev🤞 See you in Leeds / zoom tomorrow if you're registered! 💻
Open Force Field Initiative retweeted
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale #cheminformatics
pubs.acs.org/doi/10.1021/acs…
@joshhorton93 @Yoshanuikabundi @dotsdl @rvkrishnan30 @davidlmobley @jchodera @cressetgroup @ColeGroupNCL
#vol62 #issue22 #JCIM #compchem
Open Force Field Initiative retweeted
"Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale" now available #openaccess @JCIM_JCTC!
Great job by @joshhorton93, and our first collaboration with @openforcefield!
#compchem @ChemistryNCL @SciencesNCL #ukriflf
pubs.acs.org/doi/10.1021/acs…
Open Force Field Initiative retweeted
For those who weren’t able to attend or are curious about the topic, here’s the Youtube video to the #openforcefield follow-up workshop offered by @mwt_dev entitled “Interchange Showcase”. Come check it out! #compchem
youtu.be/YA3PpeFFcqk
Open Force Field Initiative retweeted
We’re really glad to be able to share this update with you on what @openforcefield has done and is doing. Our progress always goes faster than our publishing, so there’s lots here which isn’t out in a journal yet. Check it out! #compchem
If you were also excited for the 5th #OpenFF workshop, but missed it, watch the video on YouTube: youtu.be/Jw1iVjHkRPM and get slides on Zenodo: zenodo.org/record/6774452.
If you weren't, you should still watch the keynote -- it is impossible not to get excited! #compchem
Open Force Field Initiative retweeted
Check out this blog post on how @openforcefield makes efficient use of @github, @MolSSI_NSF QCArchive, and a variety of compute resources to generate quantum chemical datasets for next-generation molecular mechanics force fields. Very proud to be a part of this effort!
#compchem
We’ve got a new blog post out, from Pavan Behara, highlighting our QC dataset infrastructure and life cycle and how OpenFF interacts with quantum chemistry datasets. openforcefield.org/community…
Open Force Field Initiative retweeted
ICYMI: check out this blog post by @_LDAmore on the results of the first OpenFF industry benchmark.
@openforcefield's industry partners exercised all generations of OpenFF forcefields up through the recent Sage release on their selected proprietary compounds.
📢A new, exciting post by @_LDAmore about collaborative assessment of force field performance (#OpenFF, #OPLS, #GAFF) against QM energies and geometries using open and proprietary datasets provided by our industry partners💙
Read more here openforcefield.org/community…
Open Force Field Initiative retweeted
The ultimate goal is to improve accuracy in e.g. binding free energy calculations. Excitingly bespoke parameterisation improves all measured statistics in our initial tests on a congeneric series of inhibitors of the TYK2 protein.
Open Force Field Initiative retweeted
The BespokeFit framework aims to offer a completely automated workflow for creating bespoke, highly accurate torsion parameters in the @openforcefield SMIRNOFF format. #compchem
Open Force Field Initiative retweeted
It's been a fantastic learning experience working on BespokeFit. Thanks to all the @openforcefield team, especially @joshhorton93, Simon Boothroyd, Jeff Wagner, @Yoshanuikabundi & @davidlmobley. #ukriflf
Open Force Field Initiative retweeted
And a good description of the technology underlying @openforcefield's large scale evaluation of condensed phase properties in force field optimization, in pubs.acs.org/doi/10.1021/acs…
headed Simon Boothroyd (github.com/SimonBoothroyd). Cool stuff using the technology coming soon!
Open Force Field Initiative retweeted
Interested in @openforcefield benchmarking? Check out the new blog post from OpenFF/Janssen scientist Lorenzo D’Amore on benchmarking on industry datasets: openforcefield.org/community…
(Soon appearing in a preprint near you.)
#compchem
Open Force Field Initiative retweeted
Very cool to see @ChemistryNCL's @joshhorton93 contributing to community efforts for interoperability in the molecular sciences in his previous role @openforcefield. Well done Josh! #compchem aip.scitation.org/doi/10.106…
Open Force Field Initiative retweeted
We are still seeking a joint project manager/scientific coordinator for @openforcefield and Open Free Energy projects. We welcome all #opensource and #openscience enthusiasts (and those yet to become!), especially with #compchem background.
Apply here: forms.gle/o8Lz8ux8ENTUZpM69
Open Force Field Initiative retweeted
This is a unique opportunity to become a #catherder and #jackofalltrades at @openmsf and work with wonderful science and software cats involved in @openforcefield and #OpenFreeEnergy initiatives!
Don't miss out, apply now: forms.gle/o8Lz8ux8ENTUZpM69
#compchem #jobs #sciencecats
We are still seeking a joint project manager/scientific coordinator for @openforcefield and Open Free Energy projects. We welcome all #opensource and #openscience enthusiasts (and those yet to become!), especially with #compchem background.
Apply here: forms.gle/o8Lz8ux8ENTUZpM69
Open Force Field Initiative retweeted
In the latest @openforcefield blog post, @ChemistryNCL's @joshhorton93 talks you through how to fragment, generate reference data & optimise torsion parameters for your molecule. All in a super convenient workflow! #compchem #ukriflf
📢New blog post📢
"How to train your force field: Bespoke Fit" edition by the master trainer @joshhorton93 now available: openforcefield.org/community…
Try it yourself using this interactive notebook: github.com/openforcefield/20…. There's a recorded talk, too: youtu.be/xQ8pnYcmWSU!
Open Force Field Initiative retweeted
Superb job by @joshhorton93! 👏 @openforcefield workshop video now also available on youtube: youtube.com/watch?v=xQ8pnYcm… #ukriflf @ChemistryNCL
Another week, another @openforcefield workshop! This time, Josh Horton of @ColeGroupNCL gave a demo of our forthcoming BespokeFit package for fitting custom torsions. Talk and slides here: zenodo.org/record/5495927 and GitHub repo here: github.com/openforcefield/20… #CompChem
ALT Slide showing improved torsion accuracy with BespokeFit
ALT Slide showing that the package is pre-alpha
ALT Slide showing improved RMSE and RMSD with bespoke torsions