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@titouloos.bsky.socialOct 6, 2026, 5:31 AM

arxiv.org/abs/2610.04107 #compchem

@alvascience.bsky.socialOct 5, 2026, 1:25 PM

A Heliyon study used alvaBuilder to generate 50 candidate structures while retaining a selected substructure. The work is computational; experimental validation remains necessary.

Paper: doi.org/10.1016/j.he...

alvaBuilder: alvascience.com/alvabuilder/

#alvaBuilder #compchem #chemsky

@tlint.bsky.socialOct 4, 2026, 11:53 AM

I’ve been looking for a a new drawing program. This one might be a winner for me. #compchem

@insilicotejsh.bsky.socialOct 3, 2026, 5:08 PM

This one is different. My final PhD project is now out in @acs.org #JCIM

pubs.acs.org/jcisd8/artic...

Feeling proud and a little emotional. Grateful for the journey.

#PhD #compchem

@danireta.bsky.socialOct 2, 2026, 5:33 AM

📣 we are hiring!

Fully funded PhD position at EHU to study single electron transfer in organic radicals using computational chemistry methods

📅 Deadline: November 2

👇 Details below, please repost
www.danielreta.com/phd-computat...

#compchem #chemsky

@theochemehu.bsky.social @erc.europa.eu

@nicolasn.bsky.socialOct 2, 2026, 3:52 AM

My JuliaMD project is improving! The program can now detect isolated aromatic rings. Plus, it includes more GAFF atom types, allowing simulation of more types of molecules.
Please check out the video, and feel free to leave comments!
#compchem #chemsky #science #julia

youtu.be/Qw5HjzkS9UY

@mkshurikov.bsky.socialOct 1, 2026, 7:26 PM

🔥Excited to share our review on AI in organic synthesis! @wiley.com

We cover ready-to-use, actionable AI tools spanning the full experimental cycle—from synthesis planning to product verification.

Check it out!
doi.org/10.1002/tcr.70246

#Chemistry #CompChem #AI4Science #OrganicChemistry

@marcelswart.bsky.socialOct 1, 2026, 6:45 PM

That's a wrap
#DFTPoll #CompChem

News item coming soon

@avogadro.ccOct 1, 2026, 6:12 PM

What's this? Avogadro2 in a web browser?!

#compchem #opensource #prototype

@mbarbatti.bsky.socialOct 1, 2026, 5:29 AM

Coherent Recrossing Challenges Mechanistic Interpretations from Surface Hopping | ChemRxiv #compchem chemrxiv.org/doi/full/10....

@geoffhutchison.netSep 30, 2026, 3:00 PM

Some great new #compchem results from my next-door neighbors in the Carter-Fenk group.

@nicolasn.bsky.socialSep 30, 2026, 1:33 AM

Small update on Molecular Dynamics with Julia project
#chemsky #compchem #science 🧪

youtube.com/shorts/6kZmM...

@pwk2024.bsky.socialSep 29, 2026, 6:31 AM

Opportunities (2) for computational chemists at Johnson & Johnson (Beerse Belgium | Spring House PA USA | La Jolla CA USA) ref: R-100091 | closing: 11-Oct-2026 #CADD #CompChem #cheminformatics #ChemJobs #chemsky 🧪
jj.wd5.myworkdayjobs.com/JJ/job/Beers...

@marcelswart.bsky.socialSep 28, 2026, 5:50 PM

Final days of the 2026 edition of the #DFTPoll

dftpoll.fillout.com/2026

www.marcelswart.eu/dft-poll/ind...

October 1 is around the corner...

#CompChem #ChemSky

@faccts.deSep 28, 2026, 9:01 AM

Great week at #STC2026 in Graz!

We were happy to sponsor some Poster Awards and congratulate Jonas Hänseroth, Friederike Schneider & Patrick Melix. We hope you enjoy your #ORCA hoodies!

Thanks to the organizers and all who stopped by our booth.

See you next time!

#FACCTs #ChemSky #CompChem

FACCTs sponsored some Poster awards at the STC 2026! Congratulations to all winners!
@nicolasn.bsky.socialSep 27, 2026, 8:24 PM

Some updates on my Molecular Dynamics with Julia project!
#compchem #chemsky

youtube.com/post/UgkxAiD...

@janhjensen.bsky.socialSep 27, 2026, 11:05 AM

New highlight: Modeling Reaction Feasibility to Identify New Opportunities for Sigmatropic Rearrangements www.compchemhighlights.org/2026/09/mode... #compchem

@martinvoegele.bsky.socialSep 25, 2026, 1:55 AM

New preprint: We demonstrate how to apply FEP-based ligand efficacy modeling to ion channels.

#CompChem 💻:⚗️ #Science 🧪 #DrugDiscovery #IonChannel #FEP

doi.org/10.64898/202...

Graphical abstract: a ligand (green) binding to an ion channel resolved in antagonist- (blue) and agonist-preferred (orange) states, with state-specific binding free energies ΔG_I and ΔG_A. The right panel shows that the free-energy difference ΔG_A − ΔG_I predicts maximal ligand response, separating agonists (orange dots) from antagonists (blue squares) via a sigmoidal fit.
@zwijcompchem.bsky.socialSep 24, 2026, 10:10 PM

Great event in the department yesterday to celebrate the retirement of Prof. Sally Price FRS #chemsky #compchem

A picture of Sally giving a talk about her career A picture of Sally giving a talk about her career A picture of Sally giving a talk about her career
@jppiquem.bsky.socialSep 24, 2026, 5:27 PM

Check out the "Behind the Paper " blog in the Nature Physics community. #quantumcomputing #compchem
communities.springernature.com/posts/an-opt...