If anyone has questions or thinks this might be useful, I'd love to hear from you!
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Ali Goodfellow
146 posts
Ali Goodfellow
@ali_goodfellow
Comp chemist, figuring out what's next... Modelling reactivity and catalyst design with DFT & ML. 💻 PhD | Uni of St Andrews | Bühl group 🏴
York, England Katılım Kasım 2015
550 Takip Edilen251 Takipçiler
The method works directly with normal mode displacement on computational outputs (e.g. ORCA or Gaussian) and the same framework can also be used to analyse IRC or QRC trajectories.
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Happy to share this new preprint! :)
We introduce rapid transition state analysis that translates a vibrational mode into meaningful internal coordinate changes. #compchem
Preprint: go.shr.lc/4aVTyVR
Code: github.com/aligfellow/gra…
Graph framework: github.com/aligfellow/xyz…
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Excited to see this one out in @ChemicalScience led by Claire Young!
This is my first leading the computational side - understanding charge build-up and correlating partial charges and reactivity.
@ADS10_StAndrews @StAndrewsChem @DurhamChemistry
pubs.rsc.org/en/Content/Art…
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Wrote a bit of code to quickly analyse vibrational modes from QM calculations! #compchem
github.com/aligfellow/vib…
Returns a list of internal coordinates associated with the vibrational mode, can be used from command line on xyz trjfiles or orca or gaussian outputs etc.
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Ali Goodfellow retweetledi
Congratulations to Ally for his work on point and axially chiral heterocycles, and we have an Ali sandwich with comp from @ali_goodfellow and Jacob!
pubs.rsc.org/en/content/art…
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Ali Goodfellow retweetledi
Isoselenourea-Catalyzed Enantioselective Pyrazolo-Heterocycle Synthesis Enabled by Self-Correcting Amide and Ester Acylation (Andrew D. Smith and co-workers) @ADS_GroupStA @StAndrewsXray @StAndrewsChem #openaccess 🔓 onlinelibrary.wiley.com/doi/10.1002/an…
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Ali Goodfellow retweetledi
Great to see this work out - congratulations to Martha and the team!
onlinelibrary.wiley.com/doi/10.1002/an…
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Ali Goodfellow retweetledi
New preprint: SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes doi.org/10.26434/chemr… #compchem with @MariaHarrisRas1 @Strandgaard96 Julius Seumer Laura Hemmingsen @Angelo_Frei @BalcellsD
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Ali Goodfellow retweetledi
Want to try it out? 🚀 Check out Pylustrator here: github.com/rgerum/pylustr….
Transform your plots into stunning, reproducible figures that impress reviewers and readers alike!
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Back in September I had my PhD viva - had a really great discussion with Stuart Macgregor @MacgregorChem and John McGrady from @OxfordChemistry. Now to figure out what's next!
Thanks to Matt Clarke, @ADS_StAndrews and @amitStA1 for some great collaborations @StAndrewsChem.
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Ali Goodfellow retweetledi
I recently had the opportunity to present my work on Isothiourea -catalysed DKR on the @MatthewHorwitz1 YouTube channel. Watch to explore this unique approach to a challenging DKR.
youtu.be/Y4zJ7cUO3ds?si…
@ADS10_StAndrews @ADS_GroupStA
#research #OrgChem #Chemistry
YouTube
Synthesis Workshop@MatthewHorwitz1
Join us this week as Shubham Agrawal @ADS_StAndrews shares his recently published work on isothiourea catalyzed dynamic kinetic resolutions!! Thanks to Reem for hosting! Link: youtu.be/Y4zJ7cUO3ds @angew_chem Int. Ed. 2024, 63, e202402909. doi.org/10.1002/anie.2…
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depths of RDKit: converting a molecule to SMILES creates a property `_smilesAtomOutputOrder` which (1) is not a Python property and (2) is a string, not a list, so you have to parse it like this:
```
list(map(int, mol.GetProp("_smilesAtomOutputOrder")[1:-2].split(",")))
```
🙃
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Ali Goodfellow retweetledi
It was a pleasure to do this short interview with channel 8 news on @ThatsTVScotland on behalf of our @UoDCeTPD @UoDLifeSciences team briefly explaining our work on protein degrader molecule mechanisms recently published at @ScienceAdvances
That's TV Glasgow@ThatsTVGlasgow
"We saw this exquisite level of detail about how these protein degraders work." @dundeeuni @UoDCeTPD @CharlCrowe have discovered further detail into the work of molecules called "protein degraders", and how they can be deployed to tackle cancers and neurodegenerative diseases.
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Ali Goodfellow retweetledi
Mechanistic and structural insights into degrader-targeted protein ubiquitinability, now out in @ScienceAdvances!
science.org/doi/10.1126/sc…
Let's make more degraders that hit the bull's eye 🎯 @alessiociulli @UoDCeTPD
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Ali Goodfellow retweetledi
Congratulations to Philippe Schwaller @EPFL_CHEM_Tweet who has received a Hansch Award at the #EuroQSAR!
actu.epfl.ch/news/philippe-…
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Ali Goodfellow retweetledi
Excited to share some really interesting work completed in the @TuttleLab and published in PCCP!
We designed datasets and trained ANI-family NNPs to predict the pKa of imidazole derived carbenes.
Check it out here: doi.org/10.1039/D4CP01…
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