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
Imagine what’s happening in the camps.
Imagine how much they’d be lying about what happened without all the videos showing it from multiple angles.
January 24, 2026 at 11:29 PM
Imagine what’s happening in the camps.
Reposted by Marcelo D. Polêto
Abolish Ice. Make racism illegal like it is in Brazil. It helps
January 22, 2026 at 12:14 AM
Abolish Ice. Make racism illegal like it is in Brazil. It helps
Reposted by Marcelo D. Polêto
Have you always wanted to use CP2K but found the online manual too superficial and our JCP 2020 code review paper (doi.org/10.1063/5.00...) too theoretical? Then our new overview paper "The CP2K Program Package Made Simple" from the user's perspective is just right for you!
doi.org/10.1021/acs....
doi.org/10.1021/acs....
The CP2K Program Package Made Simple
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfac...
doi.org
January 19, 2026 at 8:11 PM
Have you always wanted to use CP2K but found the online manual too superficial and our JCP 2020 code review paper (doi.org/10.1063/5.00...) too theoretical? Then our new overview paper "The CP2K Program Package Made Simple" from the user's perspective is just right for you!
doi.org/10.1021/acs....
doi.org/10.1021/acs....
Reposted by Marcelo D. Polêto
Jornalistas, o que falta para chamarem os EUA de ditadura? Agentes do governo executando e pretendendo opositores políticos? Já está acontecendo!!
January 7, 2026 at 9:54 PM
Jornalistas, o que falta para chamarem os EUA de ditadura? Agentes do governo executando e pretendendo opositores políticos? Já está acontecendo!!
Reposted by Marcelo D. Polêto
It’s a dark night when you look at the news and are forced to admit that you no longer believe in the power of the FIFA peace prize
January 3, 2026 at 7:06 AM
It’s a dark night when you look at the news and are forced to admit that you no longer believe in the power of the FIFA peace prize
Reposted by Marcelo D. Polêto
The bombing of Venezuela is an act of aggression: unprovoked, unjustified and unjustifiable.
January 3, 2026 at 9:25 AM
The bombing of Venezuela is an act of aggression: unprovoked, unjustified and unjustifiable.
Brazilian Supreme Court ruled last June that platforms are responsible for the content generated by "chatbots and/or bots".
Which means that any Brazilian that is harmed by whatever grotesque image Grok spits out can directly sue the platform, streamlining the due process 💪
Brazil is no joke 🥰🇧🇷
Which means that any Brazilian that is harmed by whatever grotesque image Grok spits out can directly sue the platform, streamlining the due process 💪
Brazil is no joke 🥰🇧🇷
Com alt
January 3, 2026 at 1:06 AM
Brazilian Supreme Court ruled last June that platforms are responsible for the content generated by "chatbots and/or bots".
Which means that any Brazilian that is harmed by whatever grotesque image Grok spits out can directly sue the platform, streamlining the due process 💪
Brazil is no joke 🥰🇧🇷
Which means that any Brazilian that is harmed by whatever grotesque image Grok spits out can directly sue the platform, streamlining the due process 💪
Brazil is no joke 🥰🇧🇷
Reposted by Marcelo D. Polêto
Reposted by Marcelo D. Polêto
Estamos no Jornal Hoje se hoje globoplay.globo.com/v/14207137/
Assistir Jornal Hoje - Cientistas inauguram laboratório a céu aberto online | Globoplay
Pesquisadores simulam aumento de CO2 para entender os impactos na Amazônia.
globoplay.globo.com
December 25, 2025 at 9:50 PM
Estamos no Jornal Hoje se hoje globoplay.globo.com/v/14207137/
Reposted by Marcelo D. Polêto
Drude SILCS-Nucleic: Harnessing Explicit Electronic Polarization in Targeting RNA and DNA for Drug Design https://www.biorxiv.org/content/10.64898/2025.12.20.695737v1
December 23, 2025 at 2:48 AM
Drude SILCS-Nucleic: Harnessing Explicit Electronic Polarization in Targeting RNA and DNA for Drug Design https://www.biorxiv.org/content/10.64898/2025.12.20.695737v1
Reposted by Marcelo D. Polêto
My first corresponding author publication and it's a big one!
It's been a long and complicated process, but the team did an amazing job with it.
It's been a long and complicated process, but the team did an amazing job with it.
OpenFE is ready for production! chemrxiv.org/engage/chemr...
In collaboration with our industry partners, we ran benchmarking simulations of our hybrid-topology RBFE protocol on a large collection of both public and private protein-ligand binding datasets.
#compchem
In collaboration with our industry partners, we ran benchmarking simulations of our hybrid-topology RBFE protocol on a large collection of both public and private protein-ligand binding datasets.
#compchem
Large-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFE
Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...
chemrxiv.org
December 23, 2025 at 12:38 AM
My first corresponding author publication and it's a big one!
It's been a long and complicated process, but the team did an amazing job with it.
It's been a long and complicated process, but the team did an amazing job with it.
Reposted by Marcelo D. Polêto
Last pre-print of 2025 with Jessica Arcudia and Jorge Nochebuena:
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies.
Hybrid quantum mechanics/molecular mechanics (QM/MM) methods have become a powerful tool for simulating complex molecular systems, offering a balance between accuracy and computational efficiency. The...
chemrxiv.org
December 22, 2025 at 8:04 PM
Last pre-print of 2025 with Jessica Arcudia and Jorge Nochebuena:
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
"Extending QM/GEM Capabilities: Geometry Optimization and Multipoles Applied to Molecular Cooperativity Studies."
Reposted by Marcelo D. Polêto
Multidisciplinary training, over time, produces the highest impact people
www.science.org/doi/10.1126/...
www.science.org/doi/10.1126/...
Recent discoveries on the acquisition of the highest levels of human performance
Scientists have long debated the origins of exceptional human achievements. This literature review summarizes recent evidence from multiple domains on the acquisition of world-class performance. We re...
www.science.org
December 20, 2025 at 11:49 PM
Multidisciplinary training, over time, produces the highest impact people
www.science.org/doi/10.1126/...
www.science.org/doi/10.1126/...
Reposted by Marcelo D. Polêto
Hype.
No form of CO₂ removal is a climate solution as long as we’re still releasing >40 billion tonnes of CO₂ every year from fossil fuel burning.
No form of CO₂ removal is a climate solution as long as we’re still releasing >40 billion tonnes of CO₂ every year from fossil fuel burning.
Hope or hype? Deep Sky says unique carbon-capture facility eyed for southwestern Manitoba will help ‘save our planet’; critics call technology high-risk and under-researched
Since early October, the rural municipalities of Pipestone and Two Borders — agriculture and oil-dominant communities about three hours southwest of Winnipeg — have found themselves at the heart of a ...
www.winnipegfreepress.com
December 20, 2025 at 4:28 PM
Hype.
No form of CO₂ removal is a climate solution as long as we’re still releasing >40 billion tonnes of CO₂ every year from fossil fuel burning.
No form of CO₂ removal is a climate solution as long as we’re still releasing >40 billion tonnes of CO₂ every year from fossil fuel burning.
Reposted by Marcelo D. Polêto
Não há desenvolvimento sem Ciência, e não há Ciência sem bolsistas de pós-graduação, os jovens que produzem a maior e melhor parte das descobertas científicas. Cortar verbas do @cnpq-oficial.bsky.social e CAPES é dizimar nosso futuro!
December 20, 2025 at 12:31 PM
Não há desenvolvimento sem Ciência, e não há Ciência sem bolsistas de pós-graduação, os jovens que produzem a maior e melhor parte das descobertas científicas. Cortar verbas do @cnpq-oficial.bsky.social e CAPES é dizimar nosso futuro!
Reposted by Marcelo D. Polêto
I always frame citational practice as relational:
Whose ideas do I want to inherit and carry forward?
Whose/which ideas am I responsible to/for?
Which thinkers have offered me intellectual, emotional, spiritual guidance?
Who are my ontoepistemological ancestors?
#AcademicSky #AcademicChatter
Whose ideas do I want to inherit and carry forward?
Whose/which ideas am I responsible to/for?
Which thinkers have offered me intellectual, emotional, spiritual guidance?
Who are my ontoepistemological ancestors?
#AcademicSky #AcademicChatter
Fascinating.
Root question is, what kind of intellectual and social practice is citation? What work does it do for us?
Root question is, what kind of intellectual and social practice is citation? What work does it do for us?
December 20, 2025 at 3:30 PM
I always frame citational practice as relational:
Whose ideas do I want to inherit and carry forward?
Whose/which ideas am I responsible to/for?
Which thinkers have offered me intellectual, emotional, spiritual guidance?
Who are my ontoepistemological ancestors?
#AcademicSky #AcademicChatter
Whose ideas do I want to inherit and carry forward?
Whose/which ideas am I responsible to/for?
Which thinkers have offered me intellectual, emotional, spiritual guidance?
Who are my ontoepistemological ancestors?
#AcademicSky #AcademicChatter
Reposted by Marcelo D. Polêto
Reposted by Marcelo D. Polêto
O Ministério da Saúde começou a distribuir, gratuitamente, a nova vacina contra o vírus sincicial respiratório (VSR) para gestantes a partir da 28ª semana. A imunização protege os bebês ainda na barriga contra infecções respiratórias graves.
Saiba mais na matéria.
Saiba mais na matéria.
VSR: nova vacina para gestantes disponível no calendário do SUS - Portal Drauzio Varella
A vacina contra o VSR poderá ser aplicada de forma gratuita nas gestantes que estejam entre 24 e 36 semanas. O objetivo é que os bebês já nasçam com anticorpos.
drauziovarella.uol.com.br
December 11, 2025 at 7:00 PM
O Ministério da Saúde começou a distribuir, gratuitamente, a nova vacina contra o vírus sincicial respiratório (VSR) para gestantes a partir da 28ª semana. A imunização protege os bebês ainda na barriga contra infecções respiratórias graves.
Saiba mais na matéria.
Saiba mais na matéria.
Had the chance to experience the Iguaçu Falls (again). It's incredibly mesmerizing and revigorating.
It reminds us of what we fight for 🌿❤️
ps: Brasil is so cool.
It reminds us of what we fight for 🌿❤️
ps: Brasil is so cool.
December 8, 2025 at 12:33 AM
Had the chance to experience the Iguaçu Falls (again). It's incredibly mesmerizing and revigorating.
It reminds us of what we fight for 🌿❤️
ps: Brasil is so cool.
It reminds us of what we fight for 🌿❤️
ps: Brasil is so cool.
Reposted by Marcelo D. Polêto
Reposted by Marcelo D. Polêto
Energetic Constraints in the Enzymatic Depolymerization of Crystalline PET https://www.biorxiv.org/content/10.64898/2025.12.05.692578v1
December 6, 2025 at 2:47 AM
Energetic Constraints in the Enzymatic Depolymerization of Crystalline PET https://www.biorxiv.org/content/10.64898/2025.12.05.692578v1
Reposted by Marcelo D. Polêto
🎉Our group has been awarded a prestigious #FIS grant! #RNAScale - Exploring RNA Dynamics across Scales: From Base Pairs to Viral Genomes 👉 www.bussilab.org/fis3
We will soon open postdoctoral positions across several components of the project! An expression-of-interest form is already online.
We will soon open postdoctoral positions across several components of the project! An expression-of-interest form is already online.
RNAScale
Exploring RNA Dynamics across Scales
www.bussilab.org
November 28, 2025 at 1:35 PM
🎉Our group has been awarded a prestigious #FIS grant! #RNAScale - Exploring RNA Dynamics across Scales: From Base Pairs to Viral Genomes 👉 www.bussilab.org/fis3
We will soon open postdoctoral positions across several components of the project! An expression-of-interest form is already online.
We will soon open postdoctoral positions across several components of the project! An expression-of-interest form is already online.
Reposted by Marcelo D. Polêto
Excited to share a fantastic set of sessions coming up at the MDDB Conference:
Day 1: Large-scale MD simulations
Day 2: MD kinetics and free energy / Industrial applications of MD
Day 3: Innovative applications of MD to biological systems
Explore more and register at ➡️ mddbr.eu/conference/
#MDDB
Day 1: Large-scale MD simulations
Day 2: MD kinetics and free energy / Industrial applications of MD
Day 3: Innovative applications of MD to biological systems
Explore more and register at ➡️ mddbr.eu/conference/
#MDDB
November 26, 2025 at 1:12 PM
Excited to share a fantastic set of sessions coming up at the MDDB Conference:
Day 1: Large-scale MD simulations
Day 2: MD kinetics and free energy / Industrial applications of MD
Day 3: Innovative applications of MD to biological systems
Explore more and register at ➡️ mddbr.eu/conference/
#MDDB
Day 1: Large-scale MD simulations
Day 2: MD kinetics and free energy / Industrial applications of MD
Day 3: Innovative applications of MD to biological systems
Explore more and register at ➡️ mddbr.eu/conference/
#MDDB
Reposted by Marcelo D. Polêto
This has probably already been posted here (I haven't looked exhaustively), but just in case...
"On Fleeing: A Queer Person's Workbook for How and When to Go" (made by Starlight, shared by Nope Brigade on Patreon)
#antifascism #LGBTQ #trans #queer #fleeing
"On Fleeing: A Queer Person's Workbook for How and When to Go" (made by Starlight, shared by Nope Brigade on Patreon)
#antifascism #LGBTQ #trans #queer #fleeing
On Fleeing a queer person's workbook on how and when to go (print two-sided).pdf
drive.google.com
November 26, 2025 at 10:49 AM
This has probably already been posted here (I haven't looked exhaustively), but just in case...
"On Fleeing: A Queer Person's Workbook for How and When to Go" (made by Starlight, shared by Nope Brigade on Patreon)
#antifascism #LGBTQ #trans #queer #fleeing
"On Fleeing: A Queer Person's Workbook for How and When to Go" (made by Starlight, shared by Nope Brigade on Patreon)
#antifascism #LGBTQ #trans #queer #fleeing