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Rafał Szabla

@rafal-szabla.bsky.social

200 followers 350 following 19 posts

Theoretical Chemist; Group leader at the Wrocław University of Science and Technology; interested in biomolecular (photo)chemistry, photoinduced electron transfer and prebiotic chemistry; avid runner; https://iam.pwr.edu.pl/people/rafal-szabla

iam.pwr.edu.pl

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Rafał Szabla @rafal-szabla.bsky.social · Dec 26

Together with Miko Janicki, we showed for the 1st time that S...S chalcogen bonds can act as proxies for directional & selective electron transfer. This could lead to new photoredox chemical reactions! See our work in @angewandtechemie.bsky.social

onlinelibrary.wiley.com/doi/10.1002/...

Chalcogen Bonds Enable Efficient Photoreduction of Sulfur‐Containing Heterocycles

Using ab initio molecular dynamics and excited-state calculations we demonstrate that the formation of chalcogen bonds between hydrosulfide anions and an organic heteroaromatic chromophore containing...

onlinelibrary.wiley.com

Rafał Szabla @rafal-szabla.bsky.social · Jun 10

High propensity to bind such protective metal cations could have enabled the emergence of first functional peptides. It could have also limited the sequence space.

Overall, it was a fantastic collaboration with the Mansy, Sasselov and Kufner labs as well as other experimenters!

Rafał Szabla @rafal-szabla.bsky.social · Jun 10

Zinc can stabilize the smallest functional protein motifs. In our @chemicalscience.rsc.org article, we also showed that Zn2+ protects small potentially prebiotic peptides from photodegradation involving photoinduced electron transfer.

pubs.rsc.org/en/content/a...

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Rafał Szabla @rafal-szabla.bsky.social · May 30

I had a great pleasure to collaborate with @biomimetic-chem.bsky.social , develop and characterize a previously poorly understood reaction - quinol-enedione rearrangement. See the excellent experimental work with a small support of my DFT calculations😉 !

pubs.acs.org/doi/full/10....

Quinol–Enedione Rearrangement

The quinol–enedione rearrangement enables the synthesis of 2-cyclohexene-1,4-diones from readily available para-quinol substrates. Building on sporadic early reports of this transformation, we have op...

pubs.acs.org

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Rafał Szabla @rafal-szabla.bsky.social · May 27

@chemistryeurope.bsky.social

Rafał Szabla @rafal-szabla.bsky.social · May 27

We evaluated the binding of activated dinucleotides in nonenzymatic RNA self-replication scenarios using molecular dynamics simulations. See the 1st paper by Basia, a 2nd year PhD student in my lab🥳!

chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1...

Preprint:
chemrxiv.org/engage/chemr...

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Reposted by Rafał Szabla

Chemical Science @chemicalscience.rsc.org · May 23

Check out our 2024 #ChemSciMostPopular chemical biology collection, which is online now! Read the collection here:

pubs.rsc.org/en/jour...

#ChemBio #ChemSky 🧪

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Reposted by Rafał Szabla

Guldi Group @guldi-group.bsky.social · Apr 30

📣 The abstract submission deadline for the 32nd International Conference on Photochemistry has been extended to 12 May 2025!

🔬Join us in Aachen, 13–18 July 2025, for great science in a historic setting!

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Reposted by Rafał Szabla

Giulia Palermo @giuliapalermo.bsky.social · Apr 2

New paper from our lab just out @pnas.org! 🚀
Using free energy simulations, #AIphaFold and #cryoEM refinement, we uncovered a key conformational change in a paradigm-shifting #CRISPR-associated #transposon capable of precise gene knock-ins. 🔍🧬
www.pnas.org/doi/epub/10....

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Reposted by Rafał Szabla

BejaLab @bejalab.bsky.social · Apr 21

Signs of life on a distant planet? Not so fast, say these astronomers www.nature.com/articles/d41...

Signs of life on a distant planet? Not so fast, say these astronomers

Bold claims of ‘biosignature’ molecules trigger an outpouring of scepticism.

www.nature.com

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Rafał Szabla @rafal-szabla.bsky.social · Apr 7

Our research article about photoinduced electron transfer in DNA was selected as one of the most popular Chemical Science papers in chemical biology!

pubs.rsc.org/en/content/a...

@chemicalscience.rsc.org @wroclaw-tech.bsky.social

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Reposted by Rafał Szabla

Sandra Gómez @quimicafisica1.bsky.social · Mar 6

Are you using nonadiabatic dynamics for complex systems? Join us in sunny Spain for the "Future Directions in Non-Adiabatic Dynamics" workshop (Sept 2-5, 2025) at CECAM-Zaragoza! Register by June 3. Check out the event page: tinyurl.com/2nvnanf2

#NAMD #NonAdiabaticDynamics #CECAM

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Reposted by Rafał Szabla

Magdalena Skipper @magdalenaskipper.bsky.social · Feb 20

Trump’s siege of science: how the first 30 days unfolded & what’s next

Once upon a time leaders believed that science was essential to nation’s security, to better health, to more jobs, to a higher standard of living & to cultural progress
🧪 #academicSky
@nature.com
www.nature.com/articles/d41...

Trump’s siege of science: how the first 30 days unfolded and what’s next

The breakneck pace and devastating impact of the administration’s policy changes has shocked researchers.

www.nature.com

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Reposted by Rafał Szabla

Sandra Gómez @quimicafisica1.bsky.social · Jan 23

Last week to register to the 11th Winter School in Computational Chemistry (27-31 Jan)!

take a look at our great program, register for free and come along to learn a lot about #theochem 😊

winterschool.cc/program

Virtual Winter School on Computational Chemistry - Program 2025

Online congress discussing state of the art computational chemistry

winterschool.cc

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Reposted by Rafał Szabla

Zeke Hausfather @hausfath.bsky.social · Jan 15

I have a new paper in Dialogues on Climate Change exploring climate outcomes under current policies. I find that we are likely headed toward 2.7C by 2100 (with uncertainties from 1.9C to 3.7C), and that high end emissions scenarios have become much less likely.

journals.sagepub.com...

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Rafał Szabla @rafal-szabla.bsky.social · Jan 18

It was a lot of fun and I'm slowly coming back to shape🏂. Sadly, we do not get to many snowy days anymore.

Rafał Szabla @rafal-szabla.bsky.social · Jan 18

With ERC grants it's best to celebrate the submission, because you never know if you get it. This week I submitted a ERC proposal for the 4th time (5th time counting Synergy). This time a CoG. Then, I took Thursday off to do some snowboarding, for the 1st time in 10 years 🙂.

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Rafał Szabla @rafal-szabla.bsky.social · Jan 11

A very nice news item was recently released by the service Science in Poland (in English). It describes our work on the identification of a new type of photoredox reactions, which can be enabled by sulfur-sulfur (chalcogen bonding) interactions 🙂.

scienceinpoland.pl/en/news/news...

Polish scientists describe new type of chemical reaction in formation of DNA building blocks

Quantum chemists from the Wrocław University of Science and Technology have described the principles of a completely new class of chemical reactions. It was discovered during research on the formation...

scienceinpoland.pl

Reposted by Rafał Szabla

Science Magazine @science.org · Jan 8

"[My adviser] told me that instead of focusing on finding a dream job, I should think about what I am good at and what makes me happy at least 80% of the time. This advice surprised me at first, but it ended up being exactly what I needed to hear." scim.ag/3DHtLCc

To choose a career, I needed to do more than ‘follow my dream’

Practical advice helped this international scientist figure out her post-Ph.D. direction

scim.ag

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Rafał Szabla @rafal-szabla.bsky.social · Jan 7

Oh great! For a moment I thought it was Terraforming Mars, but I didn't recognize some of the pieces :). Great game :)

Rafał Szabla @rafal-szabla.bsky.social · Jan 7

What's the name of the game :)?

Reposted by Rafał Szabla

Jean-Philip Piquemal @jppiquem.bsky.social · Jan 6

#compchem Good read: Good Practices in Database Generation for Benchmarking Density Functional Theory #compchemsky doi.org/10.1002/wcms...

Good Practices in Database Generation for Benchmarking Density Functional Theory

Advancements in DFT over the past three decades have been driven by extensive benchmarking studies. This review outlines best practices in database generation, offering guidance on key methodological...

doi.org

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Reposted by Rafał Szabla

Janine George @molecularxtal.bsky.social · Jan 4

Okay, can now perform iterative automatic ML potential fitting and finetuning including benchmark (for certain properties).

Looks like I can also easily use both GPUs and CPUs in the same workflow despite the fact that they don't have access to the same hard drive. 🙃 But more on Monday.

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Rafał Szabla @rafal-szabla.bsky.social · Jan 4

We finally had some snowfall and with 5 cm thicker layer I would be nordic skiing already. Still nordic walking in these conditions is a lot of fun ;).

Reposted by Rafał Szabla

Anna Korzekwa-Józefowicz @annakorzekwa.bsky.social · Jan 3

Najciekawsza część mojej pracy – wywiady w różnej formie (txt, audio) – z badaczkami i badaczami z różnych dziedzin. Ileż się można dowiedzieć! Polecam kolejną rozmowę⬇️

Narodowe Centrum Nauki @ncn.gov.pl · Jan 3

– Gdy mam swoje projekty, mogę sama planować swój dzień. W jednym tygodniu zajmuję się klifami Estonii, a w kolejnym lodem morskim na Spitsbergenie – mówi dr Zuzanna Świrad, geomorfolożka, jedna z 2-3 badaczek na świecie zajmujących się badaniami wybrzeży skalistych. www.ncn.gov.pl/aktualnosci/...

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Rafał Szabla @rafal-szabla.bsky.social · Dec 31

... and as every year, home made burgers 🙂.