Computational Biochemist (ligand binding kinetics, crowding)
Lead Researcher at the Brazilian Center for Research in Energy and Materials
Associate Editor at the Journal of Chemical Information and Modeling
Brazilian in Germany
Ariane Nunes Alves
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I am very happy to share that I am back at the Federal University of ABC, Brazil, to start my research group, the Computational Multiscale Modelling of Organic and Biomolecules laboratory (CMOBio Lab).
Now you can contact me in
[email protected]
#compchem #newpi #researcher
Nice thing to see on my way home.
Excited to share this paper from @yiechanglin.bsky.social showing how lipids can move between bacterial membranes along the bridge like protein TamB. Also happy to be able to post the cool movie. 🎥🌟 #MDsimulations #StructuralBiology doi.org/10.1016/j.bp...
We got internal info today that hints at what at least ERC thinks is a good (=their only) idea to counter the proposal flood: vastly stricter resubmission criteria! Retroactively even! 🤬
We developed Active Site for KM (AS4Km), a novel approach to predict Km that explicitly incorporates enzyme–substrate interface information by encoding the enzyme's active site as a feature. We show that using the active site as a feature increases generalization to distant enzyme sequences.
I am happy to share that the work from Daniil Lepikhov, Laura Sandner and me to predict Michaelis constants (Km) for enzyme-substrate complexes using deep learning is now available at Digital Discovery!
#compchem
pubs.rsc.org/en/Content/A...
I wrote to Director Bhattacharya with an idea about how to convert these "scientific freedom" lectures into something potentially useful.
1/3
The article with the summary of the CECAM workshop on binding kinetics by @anunesalves.bsky.social, @rebecca-wade.bsky.social and Giovanni Bottegioni is now published Open Access at Drug Discovery Today – you may find it under www.sciencedirect.com/science/arti...
#drugdiscovery #kinetics
A man at a meeting I attended recently made a big deal about how his office door doesn't say "Professor", just his name, and that's how he encourages healthy research culture. I pointed out that that works for him because, unlike me, he probably won't be mistaken for his own secretary.
