Felix Pultar

Senior Research Scientist @ Microsoft Research | PhD and postdoctoral studies @ ETH Zurich.

[Felix Pultar @FelixPultar]

Published this week, our review articles on machine learning interatomic potentials in @CHIMIA_journal with @rinikerlab : https://t.co/evLCvkh7cQ we put special emphasis on ML/MM approaches that further reduce computational costs compared to DFT #compchem #ml

[Felix Pultar @FelixPultar]

@RowanReads Hope you guys liked it :)

[Felix Pultar @FelixPultar]

We have made the code, weights, and training dataset freely available for the community.

#ComputationalChemistry #MolecularDynamics #MachineLearning #StructuralBiology #DFT #AI #NNP #MLIP

[Felix Pultar @FelixPultar]

Ever wanted to run MD simulations of entire proteins in water with DFT accuracy?

Meet AMPv3-BMS25, the latest iteration of our AMP multiscale neural network potential by @rinikerlab.

Read more in the preprints: https://t.co/v7xk0rhqHK https://t.co/1qkuAc4rlc

[Felix Pultar @FelixPultar]

We showcase its scalability and accuracy across various benchmarks (>23 μs!), modeling solvation free energies, protein structural features, and free-energy profiles of enzymatically catalyzed reactions.

[Felix Pultar @FelixPultar]

Happy to see our latest interdisciplinary work on mutanobactin D published in @acsJACS. I am truly grateful to have worked with so many talented people! Check out the paper to see our combined experimental and computational work: https://t.co/QaGwQO2kNO

[Felix Pultar @FelixPultar]

Happy to see our graph neural network implicit solvent model out in JCTC today. Check it out if you want to model explicit solvation effects in your QM calculations but want to keep computational costs low: https://t.co/WURGXXEibG

[Felix Pultar @FelixPultar]

Excited to see our new paper published:

https://t.co/T3PhJISd8N

Great collaboration with Moritz Thürlemann, who helped me get started with neural network potentials. Thanks to Sereina Riniker @rinikerlab for giving me the freedom and guidance to explore this exciting project.

[CarreiraGroup @CarreiraGroup]

Our latest work on new azoacetylene chemistry is now out in @J_A_C_S: straightforward and mild access to complex azotriazole photoswitches with cool properties, also implemented for generation of photoswitchable conjugates. Great teamwork! #OpenScience https://t.co/IPSaI3Tr2Z

[Felix Pultar @FelixPultar]

Thank you @DirkTrauner and Andrej Shemet for highlighting our
@J_A_C_S paper on mutanobactin in #synfacts @thiemechemistry

https://t.co/QASP2Gzy2t

@CarreiraGroup @rinikerlab @LabLeibundgut

[CarreiraGroup @CarreiraGroup]

Our adventures with THC continue... Thanks to @SchafrothMA and @gertschgroup and many others, we were able to identify and evaluate the cannabinomimetic effects of Δ9-cis-THC stereoisomers from natural cannabis sources.
https://t.co/DbcF55G0PH @ACSPublications

[CHIMIA @CHIMIA_journal]

Serena Riniker and her research group @rinikerlab @ETH_DCHAB are using computer simulation to support the rational design of permeable cyclic peptides https://t.co/owpISy1EsP

[CHIMIA @CHIMIA_journal]

Flow chemistry is also contributing greatly to peptide and protein synthesis as researched by @NinaHartrampf and Kevin Schiefelbein @UZH_Chemistry
https://t.co/0uDgyAbf60

[Felix Pultar @FelixPultar]

@ShoshanMichal @RomanSarott @J_A_C_S @CarreiraGroup @rinikerlab @LabLeibundgut Thanks Michal!

[Felix Pultar @FelixPultar]

My last day in the lab and our paper on mutanobactin D was published today in @J_A_C_S! Check out our work at https://t.co/Fty7N2lmPy! Thank you, @CarreiraGroup, @rinikerlab, @LabLeibundgut, and Schäffer lab for making this interdisciplinary work possible!

[CarreiraGroup @CarreiraGroup]

...organic and physical chemists working together on a natural product (!): configurational assignment by IR spectroscopy thanks to collaboration with Riniker Group @rinikerlab https://t.co/w1bRUHPmy2 (2/2)

[CarreiraGroup @CarreiraGroup]

Mutanobactin D from the Human Microbiome: Total Synthesis, Configurational Assignment, and Biological Evaluation https://t.co/o6b2KCsnbc Our work on a natural product of the human oral microbiota: synthesis-biology-computation @rinikerlab @LabLeibundgut @FelixPultar ... (1/2)

[CarreiraGroup @CarreiraGroup]

Check out our newest article: Enantioselective Total Synthesis of (+)-Euphorikanin A out now in @J_A_C_S 🥳Great accomplishment by @Moritz_Classen, Markus, Remo, and Willi https://t.co/kdCLKgEqXe

[Nina Hartrampf @NinaHartrampf]

📯Are you looking for a PhD position in chemical biology? 🧪🧫Would you like to work on the chemical synthesis of small regulatory proteins and evaluate them in biological assays? Then come and join us @UZH_Chemistry 🇨🇭:
https://t.co/4NVzgxImce (Please share!)