@_LDAmore

Entertaining with big computers @HPC_Now 💻 Computational Chemist, PhD @IQCCUdG ⚛️ Papa Bear 🐻

 Girona, Catalunya.
researchgate.net/profile/lorenzo-damore
Joined January 2021
  • Tweets142
  • Following162
  • Followers159
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Proud to be at the #MNHack24 and talking about how we support HPC centers at @HPC_Now
HPCNow!@HPC_Now7 Oct 2024
"Supporting #HPC centers: Challenges, horror stories and best practices" by Lorenzo D'Amore today at @BSC_CNS, during the #MNHack24: 6th MareNostrum Hackathon ➡️ bsc.es/news/events/mnhack24-…
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Happy to share that starting this week, I have embarked on a new adventure as Computational Scientist at @HPC_Now 💻 I am beyond excited to begin this new chapter joining their awesome and talented team 🚀
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Sembla que la ciutat s'hagi expressat i Girona no vulgui més botigues de bicis ni cafeteries fent torrades d'alvocat. Visca els embotits i el comerç local! @MenysTurismeGi
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diaridegirona.cat/girona/202…

ENQUESTA: Creus que el turisme ciclista beneficia a la ciutat de Girona?

Neix la Plataforma pel decreixement turístic davant la «situació límit» que viu Girona

diaridegirona.cat
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Great to be in Boston at the first @openmsf meeting and finally see all the @openforcefield folks in flesh!
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Our OpenFF 2.0 ("Sage") paper is out now at JCIM! pubs.acs.org/doi/10.1021/acs… #compchem

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Abstract. We introduce the Open Force Field (OpenFF) 2.0.0 small molecule force field for drug-like molecules, code-named Sage, which builds upon our previ

pubs.acs.org
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Honoured to chair the first session of the IQCC30th Anniversary with Dr. Jordi Mestres @jor501mes3 Dr. Ester Masllorens and Dr. Joan Serrano @JoanSP
IQCC UdG@IQCCUdG20 Apr 2023
The chair for session I of #IQCC30years celebration is Dr. Lorenzo D'Amore @_LDAmore @UdGRecerca @gentudg
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Our industry-led force field benchmarking paper (relative to QM) is out in JCIM!
JCIM & JCTC Journals@JCIM_JCTC19 Jan 2023
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field @openforcefield pubs.acs.org/doi/10.1021/acs… @dotsdl @joshhorton93 @xavierlucas01 @davidlmobley @Ch_Schindler @gtresadern #vol62 #issue23 #JCIM #compchem
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Happy to see my first paper with @openforcefield 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.jcim.…

Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

Abstract. Force fields form the basis for classical molecular simulations, and their accuracy is crucial for the quality of, for instance, protein–ligand b

pubs.acs.org
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Ligand-induced change in NMR to guide directed evolution of myoglobin to Kemp-eliminase
Ivan Korendovych@IvanKSyracuse5 Oct 2022
It’s been a long journey but we really like how it came out nature.com/articles/s41586-0…
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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!
Open Force Field Initiative@openforcefield22 Apr 2022
Replying to @openforcefield
📢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…
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You can defend your thesis, but you’re not yet a full Chem PhD without your official @IQCCUdG mug. Thanks folks! 👨🏻‍🎓❣️🙏🏼 Will aid to stay focused ☕️
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Last Friday I’ve been proclaimed PhD while I was holding my son Aran. It’s hard to describe by words this feeling. Impossible within 280 characters. But I want to express my gratitude to @Marcel_Swart @silviaosu and all the @IQCCUdG folks who contributed to make this happening.
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Extending my deepest gratitude to the tribunal @jeandidiermare1 @vera_krewald and Anna Company. Thank you for such a great discussion!
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Lorenzo D'Amore retweeted
IQCC UdG@IQCCUdG19 Nov 2021
Modulation of a mu-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions, by @_LDAmore, @Marcel_Swart and the Franc Meyer group (@ECOSTBio paper), in @J_A_C_S iqcc.udg.edu/wordpress/2021/…
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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
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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 of the University of Oslo. Please RT! Deadline 28 Nov See more and how to apply: jobbnorge.no/en/available-jo…
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Lorenzo D'Amore retweeted
J. Am. Chem. Soc.@J_A_C_S19 Oct 2021
Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions pubs.acs.org/doi/10.1021/jac…

Modulation of a μ‑1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions

Abstract. The properties of metal/dioxygen species, which are key intermediates in oxidation catalysis, can be modulated by interaction with redox-inactive

pubs.acs.org
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Thrilled to see it finally out on @J_A_C_S 🚀🚀🚀 Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions. pubs.acs.org/doi/10.1021/jac… @Marcel_Swart @IQCCUdG
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Lorenzo D'Amore retweeted
SCM@SCM_Amsterdam6 Oct 2021
New #compchem tutorial: charge displacement analysis based on work by @Marcel_Swart @belp44119997 @_LDAmore scm.com/doc/Tutorials/Analys…

Charge Displacement

scm.com
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