Mastodawn

#RobSelects paper of the week J_A_C_S: Discovering approximate non-iterative algorithms for matrix-based electronic structure calculations via symbolic regression. #compchem https://doi.org/10.1021/jacs.5c22323

Robert Pollice 2d ago

Piia Bartos Mar 11

A very good read about computational chemistry and how it helps in drug discovery, and more importantly, what should be done so that it would be even more efficient.

https://medium.com/@dapscience/ai-drug-discovery-grand-challenges-benchmarks-be495dfb5ce4

#compchem #academicChatter #chemistry #medchem #drugDiscovery #drugDevelopment

A (New) Child’s Guide to Computational Chemistry

The ‘Grand Challenges’ paper finally gives drug discovery its shared language. Here’s what it says — and what it still needs to answer.

Medium

James R.B. Eastwood Mar 11

It's amazing how much value I can unlock in my projects by asking naive questions like "which computing cluster are we talking about using?" which leads my team to remember that we have access to a second computing cluster, and also we have a staff member with credentials and knowledge of the system, who also has free time blocked off next week for "science stuff" and suddenly the Scarce Resource Allocation problem vanishes.
#CompChem
#ScientificComputing
#ProjectManagement

FACCTs Mar 9

#WEASEL helps our industry partners solve real world challenges efficiently using quantum chemistry, bridging the gap between computation and experiment.

Check out this paper, where Michael Edmund Beck, Silke Wagner, and colleagues from Bayer Crop Science investigate the isomerization potential of plant protection products on leaf surfaces.

https://doi.org/10.1021/acsagscitech.5c00699

#CompChem #QuantumChem #Agrochemistry #PlantProtection #Workflows #ORCAqc

Geoff Hutchison Mar 9

Worked on some plugin examples for the upcoming @[email protected] 2.0 release. I think we're at 12 as of tonight... woudn't be surprised if we get to at least double that by the end of the month. Any requests? - electrostatics - energies / potentials - file formats - commands / builders #compchem

RE: https://bsky.app/profile/did:plc:gpz6dlz4jnt7r6sxchniaxex/post/3mglkk5ve3226

Avogadro Project Mar 9

Coming soon... electrostatic model plugins 👀 #openscience #compchem

Nessa Carson Mar 3

MS Teams chose violence this morning #compchem #chemchat #IYKYK

FACCTs Feb 27

On March 24, Analytica 2026 kicks off in Munich — and we’re excited to be part of it.

Experience our product portfolio live, including #WEASEL, #ORCA, and more. Connect with our team and discover how our solutions support cutting-edge analytical workflows and elevate your processes to a new level of efficiency.

We look forward to seeing you there.

#FACCTs #CompChem #QuantumChem #Workflows #AnalyticalChem #analytica

Geoff Hutchison Feb 22

Has @[email protected] helped your research? Teaching? As we prepare Avogadro 2.0 for release this spring, I'm hoping to feature some stories (and citations). #compchem #opensource #openscience ⚗️ Let me know: discuss.avogadro.cc/t/avogadro-s...

Avogadro Stories (for 2.0 Rele...

Avogadro Stories (for 2.0 Release)

I’ll also be going through a selection of the citing articles (12,000 now according to Google Scholar) and doing some topic and bibliometric analysis. Top 25 topics through OpenAlex: 973 Computational Drug Discovery Methods 649 Synthesis and biological activity 339 Protein Structure and Dynamics 339 Metal complexes synthesis and properties 321 Advanced Chemical Physics Studies 273 Free Radicals and Antioxidants 271 Spectroscopy and Quantum Chemical Stu...

Avogadro Discussion