Marcelo D. Polêto
@mdpoleto.bsky.social
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/
https://mdpoleto.github.io/
Pinned
Our paper found a permanent home at ACS Macromolecules 🎉
Very happy with the final results 😁 #chemsky #compchem
pubs.acs.org/doi/10.1021/...
Very happy with the final results 😁 #chemsky #compchem
pubs.acs.org/doi/10.1021/...
Reposted by Marcelo D. Polêto
Counterpoint: maybe Watson was a misogynist and a racist from the start and shouldn’t have had any sterling reputation to begin with. This is him, in his own words, on Rosalind Franklin.
(Robert recalled an even worse story involving Franklin, which I haven’t read for myself.)
(Robert recalled an even worse story involving Franklin, which I haven’t read for myself.)
November 9, 2025 at 3:08 AM
Counterpoint: maybe Watson was a misogynist and a racist from the start and shouldn’t have had any sterling reputation to begin with. This is him, in his own words, on Rosalind Franklin.
(Robert recalled an even worse story involving Franklin, which I haven’t read for myself.)
(Robert recalled an even worse story involving Franklin, which I haven’t read for myself.)
Reposted by Marcelo D. Polêto
FAPESP Postdoctoral Fellowship in Hybrid Material-Based Devices #ScienceJobs #AcademicSky
FAPESP Postdoctoral Fellowship in Hybrid Material-Based Devices
Post a job in 3min, or find thousands of job offers like this one at jobRxiv!
jobrxiv.org
November 5, 2025 at 5:52 PM
FAPESP Postdoctoral Fellowship in Hybrid Material-Based Devices #ScienceJobs #AcademicSky
"Under the new regulations, Brazil aims to recover and recycle 50 per cent of all packaging by 2040, with an interim target of 32 per cent by 2026."
That's a great step in the right direction. 👏👏 We have the necessary technology to do so, might as well use it.
tvbrics.com/en/news/braz...
That's a great step in the right direction. 👏👏 We have the necessary technology to do so, might as well use it.
tvbrics.com/en/news/braz...
Brazil implements reverse logistics system for plastic packaging and boosts recycling | TV BRICS, 23.10.25
Brazil has announced the launch of a Reverse Logistics System for Plastic Packaging as part of its National Solid Waste Policy
tvbrics.com
October 27, 2025 at 2:14 AM
"Under the new regulations, Brazil aims to recover and recycle 50 per cent of all packaging by 2040, with an interim target of 32 per cent by 2026."
That's a great step in the right direction. 👏👏 We have the necessary technology to do so, might as well use it.
tvbrics.com/en/news/braz...
That's a great step in the right direction. 👏👏 We have the necessary technology to do so, might as well use it.
tvbrics.com/en/news/braz...
Reposted by Marcelo D. Polêto
😮😮😮😮
Baker lab builds a calcium channel entirely from scratch. This should enable cellular behaviors to be altered in entirely new ways.
www.nature.com/articles/s41...
www.nature.com/articles/s41...
Bottom-up design of Ca2+ channels from defined selectivity filter geometry - Nature
De novo design of Ca2+ channels with ion selectivity that can assemble appropriately and mediate Ca2+ conductance when expressed in cells is described.
www.nature.com
October 25, 2025 at 10:24 PM
😮😮😮😮
Reposted by Marcelo D. Polêto
Reposted by Marcelo D. Polêto
If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs
In this work, we introduce TorchANI 2.0, a significantly improved version of the free and open source TorchANI software package for training and evaluation of ANI (ANAKIN-ME) deep learning models. Tor...
pubs.acs.org
October 17, 2025 at 9:32 PM
If you used our ANI MLIPs, you probably used our TorchANI library. Now, new and improved version 2.0. Use it, enjoy it, break it, let us know what you did or tried to do with it. doi.org/10.1021/acs.jcim.5c01853
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
@ignaciopickering.bsky.social @nickterrel.bsky.social @khuddleston.bsky.social
Reposted by Marcelo D. Polêto
I'm working on a lab values statement for my new (baby) lab! Does anyone have good examples I can look at or advice they'd be curious to share? I have most of mine written but I want to make sure im not missing important concepts.
October 14, 2025 at 7:06 PM
I'm working on a lab values statement for my new (baby) lab! Does anyone have good examples I can look at or advice they'd be curious to share? I have most of mine written but I want to make sure im not missing important concepts.
Reposted by Marcelo D. Polêto
Reposted by Marcelo D. Polêto
In recognition of us doing fuck all to reduce emissions, let me remind y'all that carbon dioxide removal (CDR) is useless unless we decarbonize drastically.
rdcu.be/dbFbB
rdcu.be/dbFbB
Carbon dioxide removal is not a current climate solution — we need to change the narrative
Drastically reduce emissions first, or carbon dioxide removal will be next to useless.
www.nature.com
October 29, 2024 at 11:15 AM
In recognition of us doing fuck all to reduce emissions, let me remind y'all that carbon dioxide removal (CDR) is useless unless we decarbonize drastically.
rdcu.be/dbFbB
rdcu.be/dbFbB
Reposted by Marcelo D. Polêto
This is what ice is doing
George was just trying to get to work.
ICE pepper-sprayed him, dragged him from his car, locked him in a detention center, and placed him on suicide watch. He even missed his young daughter’s birthday in the process.
This man is a veteran and American citizen. Don't look away.
ICE pepper-sprayed him, dragged him from his car, locked him in a detention center, and placed him on suicide watch. He even missed his young daughter’s birthday in the process.
This man is a veteran and American citizen. Don't look away.
"They put me on suicide watch and they put me in the cell, I'm naked, in like a hospital dress and just a concrete bed with like a mattress, like a thin mattress and, they leave the light on 24/7."
@timmiller.bsky.social talked to a veteran who ICE wrongly detained and brutalized
@timmiller.bsky.social talked to a veteran who ICE wrongly detained and brutalized
October 10, 2025 at 9:02 PM
This is what ice is doing
Reposted by Marcelo D. Polêto
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 🧪
#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
October 8, 2025 at 10:12 AM
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 🧪
#ChemNobel #Chem #Chemistry #chemsky 🧪
Reposted by Marcelo D. Polêto
I know this has been one of the most widely requested features. Should be in the release on 10/23
#chemsky #compchemsky #opensource
#chemsky #compchemsky #opensource
If you've been wondering about the status of the AutoOptimize interactive optimization in Avogadro2 - coming later this month 👀
October 6, 2025 at 2:02 PM
I know this has been one of the most widely requested features. Should be in the release on 10/23
#chemsky #compchemsky #opensource
#chemsky #compchemsky #opensource
Reposted by Marcelo D. Polêto
This peanut butter paste was specifically formulated to help end famine and starvation.
This is genocide.
This is genocide.
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?”
AMANPOUR: “Seriously?”
September 28, 2025 at 11:08 PM
This peanut butter paste was specifically formulated to help end famine and starvation.
This is genocide.
This is genocide.
Reposted by Marcelo D. Polêto
Looks like the original post was deleted, here is the updated one.
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!
September 25, 2025 at 10:30 AM
Looks like the original post was deleted, here is the updated one.
Reposted by Marcelo D. Polêto
September 18, 2025 at 4:38 PM
Reposted by Marcelo D. Polêto
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...
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...
September 16, 2025 at 12:00 PM
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...
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...
Reposted by Marcelo D. Polêto
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
⚗️ 🧪 #CompChem
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
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
September 11, 2025 at 10:26 AM
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
⚗️ 🧪 #CompChem
Reposted by Marcelo D. Polêto
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!
It includes comprehensive MD tutorials in GROMACS, covering forcefields, thermodynamic ensembles, long-range electrostatics and much more!
September 9, 2025 at 12:19 PM
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!
It includes comprehensive MD tutorials in GROMACS, covering forcefields, thermodynamic ensembles, long-range electrostatics and much more!
Reposted by Marcelo D. Polêto
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.
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.
September 8, 2025 at 3:02 PM
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.
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.
I was gonna say
"Tom Clancy's and the Philosopher's Stone"
but the author already ruined it for millions of people.
"Tom Clancy's and the Philosopher's Stone"
but the author already ruined it for millions of people.
Ruin any book by adding "Tom Clancy's" to the title
August 28, 2025 at 12:01 AM
I was gonna say
"Tom Clancy's and the Philosopher's Stone"
but the author already ruined it for millions of people.
"Tom Clancy's and the Philosopher's Stone"
but the author already ruined it for millions of people.
Reposted by Marcelo D. Polêto
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
After all, it’s only computers. How could that possibly be so bad
But the truth is, it’s VERY harmful
August 24, 2025 at 11:27 PM
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
After all, it’s only computers. How could that possibly be so bad
But the truth is, it’s VERY harmful
Reposted by Marcelo D. Polêto
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.
August 26, 2025 at 5:37 AM
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.
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 👍
People can easily refine parameters of multiple dihedral torsion for hundreds of molecules and employ those in FEP simulations.
10/10 recommend 👍
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...
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
August 20, 2025 at 6:43 PM
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 👍
People can easily refine parameters of multiple dihedral torsion for hundreds of molecules and employ those in FEP simulations.
10/10 recommend 👍
Reposted by Marcelo D. Polêto
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.+
August 16, 2025 at 12:45 PM
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.+