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Morgen, 13.06. 12:00 in #Stuttgart und vielen anderen Landeshauptstädten: #prüf Demos für die Prüfung aller rechtsextremer Parteien!
https://pruef-demos.de/
@KSnrHd #Karlsruhe #Tübingen #Mannheim #Heidelberg #BadenWürttemberg
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Just published: Bond dissociation energies of X-H bonds in proteins!
https://doi.org/10.1039/D2RA04002F
Accurate & up-to-date computations of all H-X BDEs in aminoacids.
Thanks to Wojtek Treyde, Frauke Gräter @graeter_mbm@twitter and @HITStudies@twitter #chemistry #compchem
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BarrierGNN is published in Chemical Science :apartyblobcat:
With it, we can predict reaction barriers of many HAT reactions in seconds. We use it in Collagen, but everybody can use it to predict HAT in various systems based on 3D structures.
Read our open-access paper here: https://doi.org/10.1039/d3sc03922f
Thanks to all Co-authors!
@graeter_mbm@twitter @grynova_CCC @P_Friederich@twitter @ktsti
6 views
“Predicting reaction barriers of hydrogen atom transfer in proteins” – Our new model can predict activation energies using Graph Neural Networks from 3d structures.
https://doi.org/10.26434/chemrxiv-2023-7hntk
Thanks to all coauthors! @graeter_mbm@twitter @grynova_CCC @P_Friederich@twitter @ktstiftung @chemistry
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🔥 Top post: Morgen, 13.06. 12:00 in #Stuttgart und vielen anderen Landeshaup · 19 likes + reposts
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Morgen, 13.06. 12:00 in #Stuttgart und vielen anderen Landeshauptstädten: #prüf Demos für die Prüfung aller rechtsextremer Parteien!
https://pruef-demos.de/
@KSnrHd #Karlsruhe #Tübingen #Mannheim #Heidelberg #BadenWürttemberg
BarrierGNN is published in Chemical Science :apartyblobcat:
With it, we can predict reaction barriers of many HAT reactions in seconds. We use it in Collagen, but everybody can use it to predict HAT in various systems based on 3D structur…
“Predicting reaction barriers of hydrogen atom transfer in proteins” – Our new model can predict activation energies using Graph Neural Networks from 3d structures.
https://doi.org/10.26434/chemrxiv-2023-7hntk
Thanks to all coauthors! @gra…
Just published: Bond dissociation energies of X-H bonds in proteins!
https://doi.org/10.1039/D2RA04002F
Accurate & up-to-date computations of all H-X BDEs in aminoacids.
Thanks to Wojtek Treyde, Frauke Gräter @graeter_mbm@twitter and @HIT…
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