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New #compchem tutorial: charge displacement analysis based on work by Marcel Swart @belp44119997 Lorenzo D'Amore scm.com/doc/Tutorials/…

Thrilled to see it finally out on J. Am. Chem. Soc. 🚀🚀🚀 Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions. pubs.acs.org/doi/10.1021/ja… Marcel Swart IQCC UdG

Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions pubs.acs.org/doi/10.1021/ja…

I am searching for a motivated PhD student to work on Computational NMR Spectroscopy of heavy transition-metal complexes. The PhD will be hosted at Hylleraas Centre for Quantum Molecular Sciences Centre of the University of Oslo. Please RT! Deadline 28 Nov See more and how to apply: jobbnorge.no/en/available-j…

We’ve got a new preprint out on work that led into how we refit LJ parameters for our OpenFF 2.0 Sage release. #compchem

Modulation of a mu-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions, by Lorenzo D'Amore, Marcel Swart and the Franc Meyer group (@ECOSTBio paper), in J. Am. Chem. Soc. iqcc.udg.edu/wordpress/2021…

You can defend your thesis, but you’re not yet a full Chem PhD without your official IQCC UdG mug. Thanks folks! 👨🏻‍🎓❣️🙏🏼 Will aid to stay focused ☕️

I enjoyed writing this #OpenFF post about our academic and industrial effort to assess FFs performance! 10 different pharma partners involved, a combined dataset of ~20K drug-like molecules from active research projects or compound collection. Check the results of our benchmark!

Ligand-induced change in NMR to guide directed evolution of myoglobin to Kemp-eliminase

Happy to see my first paper with Open Force Field Initiative picked as ACS editors' choice 🚀🚀🚀 Check out our collaborative benchmark of force fields (#OpenFF, #OPLS #GAFF) against QM using open and proprietary datasets provided by industry partners dx.doi.org/10.1021/acs.jc…

Our industry-led force field benchmarking paper (relative to QM) is out in JCIM!

Honoured to chair the first session of the IQCC30th Anniversary with Dr. Jordi Mestres Jordi Mestres Dr. Ester Masllorens and Dr. Joan Serrano Joan Serrano

Our OpenFF 2.0 ("Sage") paper is out now at JCIM! pubs.acs.org/doi/10.1021/ac… #compchem

Great to be in Boston at the first Open Molecular Software Foundation meeting and finally see all the Open Force Field Initiative folks in flesh!

Happy to share that starting this week, I have embarked on a new adventure as Computational Scientist at HPCNow! 💻 I am beyond excited to begin this new chapter joining their awesome and talented team 🚀

Proud to be at the #MNHack24 and talking about how we support HPC centers at HPCNow!