@_LDAmore

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

 Girona, Catalunya.
researchgate.net/profile/lorenzo-damore
Joined January 2021
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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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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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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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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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We’re excited to announce our OpenFF 2.0 “Sage” release! Get it via conda installing the latest openff-forcefields. This includes refit LJ which improve condensed phase properties (more here: zenodo.org/record/4950030 ) but also helps geometries/energies and, apparently, binding.
A slide with install information

ALT A slide with install information

A slide showing improved agreement with QM energetics

ALT A slide showing improved agreement with QM energetics

Binding free energy results look promising

ALT Binding free energy results look promising

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Lorenzo D'Amore retweeted
Matteo Ferla@matteoferla28 Mar 2021
I am delighted to add a newly published page to the gallery on Michelaɴɢʟo: michelanglo.sgc.ox.ac.uk/r/p…! This page features in the @NatureComms paper (link within) by @CaGuAcRo1 et al. about #epistasis in BM3 P450 #enzyme studied by #proteinengineering and #moleculardynamics
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Lorenzo D'Amore retweeted
IQCC UdG@IQCCUdG24 Mar 2021
Pervasive cooperative mutational effects on multiple catalytic enzyme traits emerge via long-range conformational dynamics by @_LDAmore, @MarcGBQ, @silviaosu and co-workers in @NatureComms iqcc.udg.edu/wordpress/2021/…
Lorenzo D'Amore, Marc Garcia-Borràs, Sílvia Osuna and co-workers publish in Nature Communications

ALT Lorenzo D'Amore, Marc Garcia-Borràs, Sílvia Osuna and co-workers publish in Nature Communications

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A tour de force in #moleculardynamics for #enzymes, #EnzymeEvolution, #biocatalysis #directedevolution & #proteinengineering. Thanks to wonderful team @_LDAmore @silviaosu @MarcGBQ @IQCCUdG @matteoferla, @CaGuAcRo1, Paul, Sabrina, Aitao, Ximo & Manfred Reetz @maxplanckpress (2/2)
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