Curated digital datasets of acid dissociation constants in dipolar aprotic solvents | ChemRxiv #compchem chemrxiv.org/doi/full/10....

Ok, but.... Δ‡G feels wrong 😅

Obrigado! Das universidades que conheci, considero tranquilamente a UFV a mais bonita!

Picture of the campus Viçosa of the Universidade Federal de Viçosa

Well, it's official so I can finally say it:

I'm joining the Dept. of Biochemistry and Molecular Biology at my alma mater, Universidade Federal de Viçosa❤️

I'm truly happy and honored to be part of UFV again, now empowering the next generation of Brazilian biochemists 🇧🇷👨‍🔬

More info soon! #chemsky

A screenshot of a CAPTCHA to access ACS journals.

Yet another reason why the current state of AI is slowly killing me: I can't access a single paper now without proving that I'm not a LLM gathering references for their hallucinations 😩

#chemsky

No ES tem um estudo grande rodando sobre o status do Rio Doce após os crimes da Vale. Talvez eles sejam coordenados pela UFES? Vale a pena checar.

A FAPESP (em SP) tem bastante recurso, vale a pena checar tb. Tb sei q o pessoal da Embrapa ta começando a monitorar PFOS nacionalmente.

Hoje o UOL expôs exatamente o que venho denunciando há meses em todas as sessões da CPI: a Prefeitura NÃO tem o mínimo controle sobre as unidades de Habitação de Interesse Social que está incentivando.

+

Israel is blowing up entire civilian homes in Naqoura, South Lebanon right now.

Civilian homes.

No military target.

No justification.

Just pure terror and destruction.

This is a war crime in broad daylight.

And the world watches in silence.

🤬🤬🤬🤬🤬🤬🤬🤬🤬🇮🇱♾️

Heads up GitHub users. You have less than a month left to opt out of "Allow GitHub to use my data for AI model training".

"On April 24 we'll start using GitHub Copilot interaction data for AI model training unless you opt out." github.com/settings/cop...

Very happy to share our pre-print on the enzymatic synthesis of DNA equipped with short oligosaccharides. Great collaboration with Marc Delarue and Laurence Mulard. Congrats to Maria Dalla Pozza and Marc!
chemrxiv.org/doi/full/10....
@pasteur.fr @ipdbsc.bsky.social @cnrs.fr

That's so awesome, Ariane! Our country is very lucky to have you back!

Best of luck in this new endeavor!

Roland Dunbrack: Structural bioinformatics and protein structure prediction at multiple scales YouTube video by American Society for Biochemistry and Molecular Biology (ASBMB)

Here is the talk I gave @asbmb.bsky.social for the DeLano Award in Computational Biosciences in March 2026.

www.youtube.com/watch?v=g0Gv...

Sometimes you just want to see a molecule move.

Run a quick MD simulation without leaving Avogadro — no scripts, no setup. The new auto-optimize tool includes a dynamics mode. Watch it move in real time. Great for teaching. Great for intuition. Just fun to watch.

#openscience #compchem #opensource

Volumetric rendering of the highest occupied molecular orbital (HOMO) of pentacene. Yellow and blue indicate opposite phases of the wavefunction, with color intensity indicating the magnitude of the wavefunction

Van der Waals molecular surface of coronene, with overlaid electrostatic potential map: red = more negative charge, blue = more positive charge

Rendering of the highest occupied molecular orbital (HOMO) of pyrazine

Rendering of a graphene supercell with solvent-accessible surface (green) indicating a defect site with a hydrogen molecule and overlay of electrostatic potential (blue = more positive, red = more negative)

Visualize molecular orbitals and electron density easily with Avogadro 2.0.

Volumetric rendering of orbitals, plus van der Waals, solvent-accessible and solvent-excluded surfaces for biomolecular work. See the chemistry, not just the atoms.

#compchem #openscience #opensource

Acredito que as grandes empresas nos tiram a dignidade e a independência e que estes sistemas devem ser destruídos, queimados ou nivelados pela força que se fizer necessária.

Mas esta é só a opinião de um ursinho.

(sim, acredito no mesmo que o Catatau)

Vou traduzir a postagem abaixo e vs inferem sobre o que tá acontecendo:

Tropas israelenses no Líbano vão procurar por muçulmanos escondidos nos sótãos de lares cristãos e druzos (árabes que não são muçulmanos, e têm cidadania israelense)

Procurar por muçulmanos nos SÓTÃOS de casas.

Lembra algo?

There is an image of green, purple, and teal protein spirals on a black background with the announcement of the new RDF3 tutoritals being available. Additional text states “Whether you’re just starting with RFdiffusion3 (RDF3) or looking ot refine your design workflows, these three new tutorials for RFD3 guide you step-by-step through creating new protein structures for your design projects. Learn more at rosettacommons.org/news.” The Rosetta Commons logo is in the upper right corner. The background is a light teal with some hexagons in the corners.

Three RFdiffusion3 (RFD3) tutorials are now available. These tutorials walk you through how to use RFD3 to generate structures for: protein-protein interface design, enzyme design, and nucleic acid binder design, and can be expanded to other areas of interest. Check them out @ zurl.co/og3XK

No fooling, Avogadro 2.0.0 is finally here!

Rebuilt from the ground up: fast modern rendering, improved stability, designed for the next generation of molecular, biomolecule, and materials research & education. 🧪 ⚗️

avogadro.cc/install/
discuss.avogadro.cc

#opensource #openscience #compchem

Recent advances in modeling and simulation of biological phenomena in crowded and cellular environments While experiments and computer simulations to study biological phenomena are usually performed in diluted in vitro conditions, such phenomena happen inside the cellular cytoplasm, an environment dense...

Happy to share the review that @apoorvam.bsky.social, Vanessa and I wrote about recent trends in modeling and simulation of biological phenomena in crowded and cell-like environments! I really like this topic, for me this is the future of #compchem.
arxiv.org/abs/2603.26974

“The glass must be absolutely transparent for one to perceive the mud at the bottom” 💪

doi.org/10.1063/5.03...

marcelinho lendo a redação do menino da fuvest

🚨 New postdoc opening in my group at @bsc-cns.bsky.social!

We’re looking for someone excited about protein evolution, local frustration, ML, & large-scale computational biophysics 🧬

Access to world-class HPC (MareNostrum) + great team!

www.bsc.es/join-us/job-...

Do you believe in green chemistry? by Juliana Vidal and Amy Cannon, special to C&EN. This three-panel image is tinted green and shows a person wearing a lab coat and holding a flask containing a dark liquid.

If people show confidence in the value of green chemistry, it will empower our students and colleagues to do the same: cen.acs.org/environment/...

#greenchemistry #chemsky 🧪

Wikipedia now has higher standards than all universities

I defended my PhD 10 years ago today. That was the least remarkable thing that happened that day. Sharing something I wrote about it last year. Since then "the horrors persist but so do we." And with dignity.

It is being reported on the ground in Cuba that everyone on a ventilator at this hospital died overnight.

As a Cuban, I'm devastated.

2026 ISQBP President’s Meeting breaking barriers with the computational microscope

Considering joining us at the 2026 International Society of Quantum Biology and Pharmacology (ISQBP) meeting. June 15-16, 2026 in Cluj-Naoca, Romania.

isqbp2026.com

For reference, CHARMM-Drude is 3-4x slower than C36 due to the 1fs integration time step and the presence of Drude particles in every heavy atom (almost duplicating the system size).

Still, 6x slower is a lot!

Afaik, OPLS5 included Drude oscillators to incorporate electronic polarizability to some amino acids side chains. The relaxation of Drude particles usually requires a smaller integration time step (e.g. 1 fs).

That would not explain the 6x slower performance, though.

Postdoc position:Computational Biophysics of Disordered Proteins, Lindorff-Larsen group, University of Copenhagen, Denmark https://tinyurl.com/REWIRE-PD Deadline May 3rd, 2026

We are hiring a postdoc in computational biophysics and machine learning studies of intrinsically disordered proteins

We aim to study the function of IDPs by combining CG MD, ML and bioinformatics in collaboration with @tanjamittag.bsky.social & @rhp-lab.bsky.social

tinyurl.com/REWIRE-PD