1/n Proud to present the next #prototype development round of our Rechenkraft.net #Molecular #AR Environment at #CLT2025 (March 22/23rd): An #OpenSource approach based on the @tiltfive.bsky.social hardware to visualize #molecular structures in #3D.
#DIYbio #lab #instruments #bioinformatics #CompChem

What's this? Working on something new... #opensource #compchem

I'll be leaving for ACS Spring Meeting tomorrow! If you're attending and want to meet up, send me an e-mail or DM! #ACSSpring2025 #CompChem

I like how the random placement of ions made me a nice cluster of sodium. Wonder why they don't want to stick together and the simulation keeps exploding...

Reminder to submit abstracts for the Fall ACS Meeting! I'm organizing the symposium "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction". Please feel free to spread the word! Non-US researchers, while I'd love to see you in DC, please prioritize your health and safety. #CompChem

Opportunity for #cheminformatics data scientist at Drug Hunter (USA remote) #DataScience #CompChem #ChemJobs #chemsky
drughunter.isolvedhire.com/jobs/1444460
https://drughunter.isolvedhire.com/jobs/1444460

#compchem

RE: https://bsky.app/profile/did:plc:rutaqo3qfsd42eg522dnxvnq/post/3lklve4afyc2p

Please share:
Last chance - 7.3. - to apply for a POSTDOC position at the junior group of Rico Friedrich

Topic: Data-driven and DFT methods for designing novel 2D and high-entropy materials

www.verw.tu-dresden.de/StellAus/ste...

#compchem #chemsky #postdoc #science #chemjobs #phdlife
https://www.verw.tu-dresden.de/StellAus/stelle.asp?id=11965&lang=en&style=cms2

Please share:
Last chance - 7.3. - to apply for a POSTDOC position at the junior group of Rico Friedrich

Topic: Data-driven and DFT methods for designing novel 2D and high-entropy materials

www.verw.tu-dresden.de/StellAus/ste...

#compchem #chemsky #postdoc #science #chemjobs #phdlife
https://www.verw.tu-dresden.de/StellAus/stelle.asp?id=11965&lang=en&style=cms2

#OpenSource multicolor #3Dprinted #molecular #orbital models for a 1st semester organic #chemistry course:

- #classroom-acessible MO theory
- transition state understanding
- #PyMOL- / #Blender-exported .stl files

https://doi.org/10.1021/acs.jchemed.4c00945
#DIYchem #lab #tools #education #CompChem #STEM #Chemie #Schule #MINT

Reviewer #2 said my 80 ns simulations are too short.

I would also like longer simulations. However, I simulated the whole RNA Polymerase I complex with DNA with about 800k atoms. Which is far larger than usual systems in MD simulations. If I wanted microsecond scale simulations for this system, I would need months of calculation time. Furthermore, the simulations were not the main point of the story, they just supported the experiments...

Another disappointment, another not-surprise. #CompChem

RE: https://bsky.app/profile/did:plc:yw4wvgalxaw62zj7qfyhykob/post/3lk3nhmja6k2m

Thank you for the responses regarding ELEMENTS - v1.00 // REUBEN.

To confirm, when released, it will contain 8 ELEMENTS, highlighting what we can deliver as an NMR software provider.

We will shortly begin promoting ELEMENTS, detailing the features available for FREE!

This week, we've seen increased interest in ELEMENTS.

Simon has continued engineering beyond PHASE II, and is now fully testing our first, full release: v1.00 // REUBEN.

Stay tuned for more news as we move ever closer to releasing our first FREE web-based NMR spectroscopy solution.

Healing energies today, NMR spectroscopy friends.

Reuben has been diagnosed with a cyst on his eye, and age related dental issues (he's seeing a specialist on Friday).

Looks like Reuben may retire and become emeritus.

Reminder: I'm helping to organize a symposium on "Chemical Reaction Networks, Retrosynthesis, and Reaction Prediction" for the Fall ACS meeting. We welcome submissions in many areas of studies of reactivity, including reaction design and optimization, ML and datasets, benchmarks, etc. #compchem

ACS Fall 2025 - American Chemi...