Computational Chemistry at Achira, former PostDoc at @cbc-univie and @choderalab, @Exscientia and OMSF
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Achira
- Vienna, Austria
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02:41
- 2h ahead - https://orcid.org/0000-0003-2631-8415
- @wiedermc
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cbc-univie/transformato
cbc-univie/transformato PublicSet up relative free energy calculations using a common scaffold
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choderalab/neutromeratio
choderalab/neutromeratio PublicTautomer ratios in solution
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mayrf/pkasolver
mayrf/pkasolver Publictoolkit for prediction pKa values of small molecules via graph convolutional networks
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endstate_correction
endstate_correction PublicEndstate corrections from MM to QML potential
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choderalab/modelforge
choderalab/modelforge PublicInfrastructure to implement and train NNPs
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Exscientia/StableNetGuardOwl
Exscientia/StableNetGuardOwl PublicPerform stability tests for Neural Network Potentials
Python 6
1,225 contributions in the last year
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Activity overview
Contributed to
choderalab/modelforge,
choderalab/machine_learned_potential_experiments,
Exscientia/StableNetGuardOwl
and 5 other
repositories
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Contribution activity
April 2025
25
contributions
in private repositories
Apr 2 – Apr 23