@PopowiczLab
 Munich
helmholtz-munich.de/stb/research/groups/research-group-popowicz/research/index.html
Joined August 2022
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📢 New today! @PopowiczLab, @t7morgen7, @FilipeMMenezes and colleagues introduce MISATO, a database for structure-based drug discovery. @helmholtz_ai, @Sattler_lab, @HelmholtzMunich nature.com/articles/s43588-0…
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Replying to @NatComputSci @PopowiczLab @t7morgen7 @FilipeMMenezes @helmholtz_ai @HelmholtzMunich
An accompanying News & Views manuscript by @ForliLab for this paper is now available! nature.com/articles/s43588-0… 👉rdcu.be/dHU69
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Very excited that MISATO is now published in Nature Computational Science. Check out the dataset to train the next generation of ML models for structure based drug discovery. All data and baseline models are freely available. nature.com/articles/s43588-0…
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The last of its trilogy: pubs.rsc.org/en/content/arti… Dimer vs. Adduct? Who wins? via #Befunky befunky.com/a/AZr6tcF-169325…

When catchers meet – a computational study on the dimerization of the Buckycatcher†

We study the dimerization of the buckycatcher in gas phase and in toluene. We created an extensive library of 36 different complexes, which were characteri

pubs.rsc.org
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Next Thursday (22.06) me and @t7morgen7 will give a talk on the MISATO DB. Don't miss! Where: videoconf-colibri.zoom.us/j/… When: 11:30 a.m. CET Thank Computational Biochemistry Group from Univ. Porto
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Our pre-print for the MISATO database, for ML applications is now out! biorxiv.org/content/10.1101/…

MISATO - Machine learning dataset for structure-based drug discovery

Developments in Artificial Intelligence (AI) have had an enormous impact on scientific research in recent years. Yet, relatively few robust methods have been reported in the field of structure-based...

biorxiv.org
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Fresh out of the publication oven: the first application of our own energy decomposition analysis. pubs.acs.org/doi/pdf/10.1021…
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A study on the hydrolysis reaction of NO2. It is surprising how little we know about this system. chemistry-europe.onlinelibra…

Acid Rain and Flue Gas: Quantum Chemical Hydrolysis of NO2

High-level quantum chemistry and state-of-the-art solvation models are used to determine the temperature dependent Gibbs free energies for a network of reactions involving the hydrolysis of nitrogen...

chemistry-europe.onlinelibrary.wiley.com
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We just got our semi-empirical package published in JCIM. pubs.acs.org/doi/abs/10.1021… Soon, a few algorithms dedicated to drug design. #ULYSSES

ULYSSES: An Efficient and Easy to Use Semiempirical Library for C++

Abstract. We introduce ULYSSES, a user-friendly and robust C++ library for semiempirical quantum chemical calculations. In its current version, ULYSSES is

pubs.acs.org
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