Lmst

Make your own xkcd:
https://marshdeer.github.io/xkcd2501-generator/

Force field development is second nature to us comp chemists, so it's easy to forget that the average person probably only knows AMBER and CHARMM.

And UAFF, of course.

Of course.

interesting #longreads about #compchem approaches to olfaction on Asimov Press: press.asimov.com/articles/scent #chemsky

Scent, In Silico

Takeda (Boston, MA) looking for Associate Director, Computational Chemistry, (PhD, 7+ yrs exp): jobs.takeda.com/job/boston/a... #chemjobs #compchem (position pretty old, Nov 2025 posting)

Associate Director, Computatio...

#compchem

RE: https://bsky.app/profile/did:plc:evvj74jdd3cwszn3z5q2j7so/post/3me7df6swb22y

Perjantain kunniaksi tein reiän.

#reikä #perjantai #compchem

Kuvasssa violetteja matomaisia viivoja ja tummempia violetteja ja vihreitä palloja.

#compchem .. and honestly, check out both building organic molecules with fragments and metal complexes: two.avogadro.cc/docs/tutoria... two.avogadro.cc/docs/tutoria... Lots of great keyboard shortcuts.. type c8 to get an octyl chain, or C6 to get a cyclohexane. Or fmoc to protect an amine...

RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3me5y5ahwgs2g

Good news! 🏆 I’ve been awarded my second consecutive research grant from Wroclaw Medical University for the project: "New heterocyclic Pt(II) derivatives in cancer therapy."

I’m using ab initio methods (DFT/MD) to model DNA intercalation and hydration, followed by synthesis of lead complexes. My goal is to develop a predictive tool to simplify drug design based on structural descriptors. 🧪💻

#MedicinalChemistry #DrugDiscovery #CompChem #ResearchGrant #Oncology

Literally anyone can now load up a #compchem calculation, cube, etc. and display results either as conventional isosurfaces, wireframes, or volumes.

Caffeine molecule rendered as an electron density volume, showing red "clouds" for electrons

Obviously a lot is going on (gestures widely) Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc@bsky.brid.gy because it feels like some small change I can do myself For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️ #compchem

Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing conventional orbital isosurfaces in red and blue bubbles.

Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing volumetric electron density in shades of red and blue clouds

The second #qchem Workshop is starting right now. Come and join us!

#CompChem

https://winterschool.cc/program/day-5/q-chem-2026

Check out the new Jupyter notebook on the calculation of redox potentials with #ORCA and our ORCA Python Interface (#OPI) by our Computational Scientist Hagen Neugebauer:

https://www.faccts.de/docs/opi/nightly/docs/contents/notebooks/redox.html

OPI Docs: https://www.faccts.de/docs/opi/docs/
OPI on GitHub: https://github.com/faccts/opi

#ORCAqc #OPI #ORCAPI #CompChem #QuantumChem #Python #FACCTs #ChemSky

🚀 Tomorrow (08:55 CET) the 2026 Virtual Winter School on Computational Chemistry begins!
🧪 Five days of free talks, Single-Figure Presentations, round tables, and workshops by #Q-Chem and #GROMACS.
🏅 SFP submitters and GROMACS workshop participants receive certificates.

#CompChem #VWSCC

https://winterschool.cc/

#compchem #machinelearning
1st of the year in J. Phys. Chem. Lett.: "Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and Distillation". https://pubs.acs.org/doi/full/10.1021/acs.jpclett.5c03720
(see also the updated preprint: arxiv.org/abs/2510.06562)

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation

Check out the recent work on the photohydrolysis of furans by our scientific advisor and Nobel laureate Benjamin List, Siegfried Waldvogel and colleagues with contributions from Benjamin Helmich-Paris. For a quick start on GOAT, DLPNO-CCSD(T), and more also check our ORCA tutorials https://www.faccts.de/docs/orca/tutorials/.

https://doi.org/10.1126/science.aec6532

#FACCTs #MPIKOFO #MPICEC #CompChem #ORCAqc #ChemSky

We are aiming for a release of Avogadro 2.0 on 06-Feb (06/02 😉) If you are running into bugs or problems, please report them soon! #compchem discuss.avogadro.cc

Avogadro Discussion

I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome.

https://github.com/HenriqueCSJ/q-shape

#CompChem #Chemistry

The paper: iopscience.iop.org/article/10.1... #CompChem

Marking Exam Done by A.I. - Si...

We’re excited to sponsor this year’s #CCSC2026, taking place March 10–13 in Munich, Germany!

Meet us in Munich and learn more about the latest #ORCA (FACCTs & Max-Planck-Institut für Kohlenforschung) features and our ORCA Python Interface (#OPI).

We’re looking forward to seeing you there!

CCSC: https://ccsc2026.github.io/
ORCA: https://www.faccts.de/orca/
OPI: https://github.com/faccts/opi

#FACCTs #ORCAqc #CompChem #QuantumChem #OPI #ORCAPI #MachineLearning #MPIKOFO

I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome. #CompChem #ChemSky #CompChemSky

GitHub - HenriqueCSJ/q-shape: ...

#RobSelects paper of the week #ChemicalScience: Real-space analysis and visualization of steric repulsion based on the Pauli kinetic energy excess. #compchem https://doi.org/10.1039/D5SC07952G

#Compchem

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