Pre-proof out! 
Soranjidiol emerges as a promising heavy-atom-free photosensitizer: https://doi.org/10.1016/j.jphotobiol.2025.113203
Ultrafast ESIPT → long-lived triplet states
2-photon absorption → deep tissue action
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I'm trying to find a book on computational chemistry and dft, that had practical exercises in each chapter, meant to make small programs. But I can't remember the name. Anyone knows which book it could be? It's from around 2000-2010 I believe. Thanks! #academicchatter #compchem #chemsky
“Built with the high-performance quantum chemistry program package ORCA (Version 6.0.1), OMol25 contains simulations of large atomic systems that, until now, have been out of reach.” - Meta
#ORCAqc #ORCA6 #CompChem #QuantumChem #ML #Meta
Meta Blog post: https://ai.meta.com/blog/meta-fair-science-new-open-source-releases/
Meta AISharing new breakthroughs and artifacts supporting molecular property prediction, language processing, and neuroscienceMeta FAIR is sharing new research artifacts that highlight our commitment to advanced machine intelligence (AMI) through focused scientific and academic progress.
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6/n If you want to support our work, you could become part of our #community efforts by a Rechenkraft.net #charity #membership and add your ideas to ours. ;-)
#DIYbio #lab #instruments #OpenSource #chemistry #bioinformatics #CompChem #AugmentedReality #MINT #Schule #Lehre #STEM #education #TiltFive
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5/n We are also in close contact with #Richtsbergschule in #Marburg where #HoloDeck will be used in #biology & #chemistry #teaching #classes using @tiltfive hardware, soon.
#DIYbio #lab #instruments #OpenSource #chemistry #bioinformatics #CompChem #AugmentedReality #MINT #STEM #education
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3/n Especially #kids intuitively understood complex #molecular relationships & had a lot of fun #playing with colorful #protein, #DNA & #RNA #structures making our #AR tool a valuable #educational companion.
#MINT #STEM #school #education #OpenSource #chem #bioinformatics #CompChem #AugmentedReality
Continued thread
2/n While our #IdeenExpo presentation from last year just covered #Windows OS, this time we presented the #AR molecular visualization system running under #Ubuntu 24.04LTS #Linux. Lots of fun explaining...
#DIYbio #lab #instruments #OpenSource #chemistry #bioinformatics #CompChem #AugmentedReality
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
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
drughunter.isolvedhire.comCheminformatics Data Scientist -Drug Hunter™ (drughunter.com) is an essential web-based knowledge platform for drug discovery and development innovators turning molecules into medicines. The Scientific team at Drug Hunter™ distills the science and technology behind emerging drugs into concise searchable reports and resources with relevant transferable insights. Drug Hunter™ members include many leading biotechnology and ph...
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
drughunter.isolvedhire.comCheminformatics Data Scientist -Drug Hunter™ (drughunter.com) is an essential web-based knowledge platform for drug discovery and development innovators turning molecules into medicines. The Scientific team at Drug Hunter™ distills the science and technology behind emerging drugs into concise searchable reports and resources with relevant transferable insights. Drug Hunter™ members include many leading biotechnology and ph...
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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
www.verw.tu-dresden.deVacancy ID 11965
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
www.verw.tu-dresden.deVacancy ID 11965
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
www.verw.tu-dresden.deVacancy ID 11965
#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...
It is not all looks. This web page looks like from the 90s, but still provides one of the most useful things I need in my job: simulation parameter files for various molecules.
#research #compchem #REDserver
https://upjv.q4md-forcefieldtools.org/REDServer-Development/
upjv.q4md-forcefieldtools.orgRESP ESP charge Derive Server Development: R.E.D. Server DevelopmentR.E.D. Server Development is a service designed to derive RESP or ESP charges, build force field libraries and generate force field parameters for new molecules/molecular fragments.
Bytedance (parent company of #tiktok) appareantly launched a GPU-accelerated #compchem package:
https://github.com/bytedance/byteqc
GitHubGitHub - bytedance/byteqcContribute to bytedance/byteqc development by creating an account on GitHub.
SCI-RSC Workshop on Computational Tools for #DrugDiscovery 2025, 8th April 2025, Leeds
#compchem #cheminformatics
Early bird registration closing soon
www.soci.orgSCI-RSC Workshop on Computational Tools for Drug Discovery 2025All scientists working in drug discovery need tools and techniques for handling chemical information. This workshop offers a unique opportunity for delegates to try out a range of software packages for themselves, with expert tuition in different aspects of pre-clinical drug discovery.
Calling all @roysocchem members! Remember that you can sign up to 5 interest groups for no additional costs!
So what are you waiting for? Come and join us at #RSC-CICAG to be involved with all the cutting edge activities of #compchem & #Cheminformatics
https://www.rsc.org/membership-and-community/connect-with-others/join-scientific-networks/#SC