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Marcelo D. Polêto

@mdpoleto.bsky.social

680 followers 400 following 250 posts

Computational Biochemist @uspoficial.bsky.social - Molecular simulations | Drude Polarizable FF | Enzyme engineering | Sustainability ♻️. Trying to grow my own agroforestry system 🌳🫒. he/him 🇧🇷 https://mdpoleto.github.io/

mdpoleto.github.io

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Marcelo D. Polêto @mdpoleto.bsky.social · Nov 8

Our paper found a permanent home at ACS Macromolecules 🎉

Very happy with the final results 😁 #chemsky #compchem

pubs.acs.org/doi/10.1021/...

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Marcelo D. Polêto @mdpoleto.bsky.social · 1d

Get ready to be asked to send confirmation through FAX 👀

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Reposted by Marcelo D. Polêto

C&EN (Chemical & Engineering News) @cenmag.bsky.social · 1d

The 2025 #NobelPrize in Chemistry has been awarded to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.” Stay tuned for the full story to come! cen.acs.org/people/nobel...

#ChemNobel #Chem #Chemistry #chemsky 🧪

The 2025 chemistry Nobel goes to MOFs

Susumu Kitagawa, Richard Robson and Omar M. Yaghi win the prize for developing metal–organic frameworks

cen.acs.org

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Reposted by Marcelo D. Polêto

Geoff Hutchison @geoffhutchison.net · 2d

I know this has been one of the most widely requested features. Should be in the release on 10/23

#chemsky #compchemsky #opensource

Avogadro Project @avogadro.cc · 2d

If you've been wondering about the status of the AutoOptimize interactive optimization in Avogadro2 - coming later this month 👀

Screenshot of Avogadro2 using the interactive AutoOptimize tool to minimize a molecule (n-pentane) using the UFF force field. Text reads UFF ΔE = -229.80 kcal/mol

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Marcelo D. Polêto @mdpoleto.bsky.social · 5d

The same logic applies. Maintenance, parts, transport, energy distribution, etc. Indirect GHG emissions may be huge depending on how the logistics are (not) planned nationally.

But the only way to know is to actually crunch the numbers and check 🤷‍♂️

The world sure hopes it is negligible 😅

Marcelo D. Polêto @mdpoleto.bsky.social · 5d

That will depend on the type of power plant. Assuming solar, there will be GHG emissions associated with producing new parts (mining minerals, actually fabricating the parts, etc), transporting them (produced locally? Or shipped across the world?), and so on...

Those indirect emissions can be huge!

Reposted by Marcelo D. Polêto

Nick @dyadiccalamity.bsky.social · 10d

This peanut butter paste was specifically formulated to help end famine and starvation.

This is genocide.

The Tennessee Holler @thetnholler.bsky.social · 10d

UN: “Kids dying of starvation… what we give them is a peanut butter paste. We’ve been told we can’t bring that in because it’s a luxury.”

AMANPOUR: “Seriously?”

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Reposted by Marcelo D. Polêto

Joe Greener @jgreener64.bsky.social · 14d

Looks like the original post was deleted, here is the updated one.

Free Energy Workshop 2025 @feworkshop.bsky.social · 15d

Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!

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Marcelo D. Polêto @mdpoleto.bsky.social · 16d

O manto mais significativo dos últimos meses! 🏴‍☠️

Reposted by Marcelo D. Polêto

Marcel Swart 🟥 @marcelswart.bsky.social · 20d

Disable this setting on #LinkedIn
#NoToAI

www.linkedin.com/mypreference...

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Reposted by Marcelo D. Polêto

EcoDebate @ecodebate.com.br · 23d

Por que as negociações contra poluição plástica continuam fracassando?

A luta contra a poluição plástica não fracassa por falta de solução, mas por falta de decisão
www.ecodebate.com.br/2025/09/16/p...

Imagem: lixo plástico ao longo da costa de Cingapura.
Texto: A tragédia persistente do plástico
A poluição por plásticos é a segunda maior ameaça ambiental ao planeta, atrás apenas das mudanças climáticas

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Marcelo D. Polêto @mdpoleto.bsky.social · 23d

Looking forward to seeing the amazing science from your group! 🥳🥳

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Reposted by Marcelo D. Polêto

Evan Spotte-Smith (they/them) @ewcspottesmith.bsky.social · 28d

The calls are officially up for the @researchireland.ie postgrad/postdoc programs! I can sponsor one applicant for each program to work @coreacter.org @ucddublin.bsky.social School of Chemistry. Please reach out if interested, and please share widely!

⚗️ 🧪 #CompChem

CoReACTER @coreacter.org · 28d

The CoReACTER is looking to sponsor one applicant each for the Government of Ireland Postgraduate Scholarship Programme and Postdoctoral Fellowship Programme!

www.researchireland.ie/funding/gove...

www.researchireland.ie/funding/gove...

Please share!

#CompChem #AcademicSky #PhDJobs #PostdocJobs

Government of Ireland Postgraduate Scholarship Programme - Research Ireland

The Government of Ireland Postgraduate Scholarship Programme is an established national initiative, funded by the Department of Further and Higher Education, Research, Innovation and Science, and mana...

www.researchireland.ie

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Reposted by Marcelo D. Polêto

livecomsjournal.bsky.social @livecomsjournal.bsky.social · Sep 9

The latest @livecomsjournal.bsky.social tutorial "Molecular Dynamics: From Basics to Application" by Vollmers, Chen et al is out now! doi.org/10.33011/liv...

It includes comprehensive MD tutorials in GROMACS, covering forcefields, thermodynamic ensembles, long-range electrostatics and much more!

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Reposted by Marcelo D. Polêto

EcoDebate @ecodebate.com.br · Sep 8

‪
Se os perfis progressistas (ambientalistas incluídos) engajassem os conteúdos progressistas com o mesmo 'amor' e empenho com que engajam conteúdos da extrema-direita certamente a esquerda seria dominante nas redes.

Impulsionar os adversários e não os companheiros é incrivelmente absurdo.

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Marcelo D. Polêto @mdpoleto.bsky.social · Sep 4

Congrats Martin! 🎉🥳

Marcelo D. Polêto @mdpoleto.bsky.social · Aug 28

I was gonna say

"Tom Clancy's and the Philosopher's Stone"

but the author already ruined it for millions of people.

Charon's Ferry 🏳️‍⚧️ @building470.bsky.social · Apr 18

Ruin any book by adding "Tom Clancy's" to the title

Reposted by Marcelo D. Polêto

Adam Cohen (My Personal Views Only) @axidentaliberal.bsky.social · Aug 24

You don’t really think of AI as being bad for the environment

After all, it’s only computers. How could that possibly be so bad

But the truth is, it’s VERY harmful

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Reposted by Marcelo D. Polêto

Adam Bonica @adambonica.bsky.social · Aug 26

I keep seeing the Trump-Intel deal called socialism, but there’s a term for this. This parallels what Mussolini did—the Italian state was one of the world’s largest industrial owners while keeping private companies. Nazi Germany did this too. So did Francoist Spain. It’s called state corporatism.

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Marcelo D. Polêto @mdpoleto.bsky.social · Aug 25

I somehow missed this paper when it came out but it seems exactly what I've been looking out for one of our projects. Thanks for sharing!

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Marcelo D. Polêto @mdpoleto.bsky.social · Aug 23

Eu jurava que a história ia acabar dizendo q a nota delas foi tarifada em 50%...

Marcelo D. Polêto @mdpoleto.bsky.social · Aug 20

When Pablo told me about this idea, I could see an immediate impact on drug discovery endeavors.

People can easily refine parameters of multiple dihedral torsion for hundreds of molecules and employ those in FEP simulations.

10/10 recommend 👍

Pablo Arantes @pabloarantes.bsky.social · Aug 20

Exciting news for molecular research! Introducing ParametrizANI: a fast, accurate, & free tool for small molecule parametrization! We're democratizing research, enabling teams of all sizes to perform dihedral parametrization with DFT-level accuracy. 1/8
doi.org/10.26434/che...

ParametrizANI: Fast, Accurate, and Free Parametrization for Small Molecules

In molecular studies, the accurate parametrization of small molecules stands as an essential yet growing demand. Addressing this, we introduce ParametrizANI, a tool crafted explicitly for establishing...

doi.org

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Marcelo D. Polêto @mdpoleto.bsky.social · Aug 16

What a beautiful view! 👏

Reposted by Marcelo D. Polêto

Erahsto Felício @erahsfeliz.bsky.social · Aug 16

Nós sabemos que dos graves erros das esquerdas é a ausência de utopias preenchendo nossos corações e esse conformismo causado pela ideia de política real. Mas eu quero evocar que essa política está evitando lidar com sentimento de amor e ódio. E isso é um erro absurdo. Temos que propor amor e ódio.+

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Reposted by Marcelo D. Polêto

Chris Oostenbrink @mms-boku.bsky.social · Aug 15

About one week left to apply for this PhD position in my group! Are you a computational chemist, with an interest in protein-protein interactions? Apply soon and join us in beautiful Vienna!

#compchem 🧪 @bokuvienna.bsky.social
@biotop-phd.bsky.social

Chris Oostenbrink @mms-boku.bsky.social · Jul 8

We will have a fully funded PhD position available in the context of out doctoral program Biomolecular Technology of Proteins. The project involves simulations of protein-protein interactions. Join us in beautiful Vienna and check out biotop.boku.ac.at/application2...

#compchem

BioToP

biotop.boku.ac.at

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Reposted by Marcelo D. Polêto

Paulo C. T. Souza @pauloctsouza.bsky.social · Aug 13

🔬 Coarse-Grained Modeling @ ACS Fall 2025 — Program Out Now! 🚀

📍 Washington DC | Aug 17–21

- Wed, Aug 20 AM: LNPs — nucleic acid delivery → viral entry simulations
- Wed, Aug 20 PM: Proteins & multiscale modeling
- Thu, Aug 21 AM: Methods & industry

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