Guilherme M. Arantes
@garantes.bsky.social
Professor & Scientist @uspoficial.bsky.social 🇧🇷. Visiting @mit.edu. Scholar @ieausp.bsky.social. Computational (bio)chemistry and biophysics.
Web: http://gaznevada.iq.usp.br
🐦 : x.com/ArantesLab
🎵 : www.dinamicas.art.br
Web: http://gaznevada.iq.usp.br
🐦 : x.com/ArantesLab
🎵 : www.dinamicas.art.br
Dado q o texto original é de 2004, não tá com pressa msm!
November 2, 2025 at 5:59 PM
Dado q o texto original é de 2004, não tá com pressa msm!
Nice test. I have a benchmark of simple proton transfer reactions and UMA did perform well (similar to hybrid DFT) while OrbV3 fails with 20 kJ/mol MUE.
November 2, 2025 at 2:47 PM
Nice test. I have a benchmark of simple proton transfer reactions and UMA did perform well (similar to hybrid DFT) while OrbV3 fails with 20 kJ/mol MUE.
André Peixe-Homem... ou se fosse poeta: André Pescador
October 24, 2025 at 4:54 PM
André Peixe-Homem... ou se fosse poeta: André Pescador
Nice post, as usual. But maybe a bit narrow: no-MD/simulation, no-biology (individual)... I guess molecular forces and stat.mechanics are key to understand properties and biological function. Also, biology is complex so may need to study several examples before finding general theories
October 16, 2025 at 1:55 PM
Nice post, as usual. But maybe a bit narrow: no-MD/simulation, no-biology (individual)... I guess molecular forces and stat.mechanics are key to understand properties and biological function. Also, biology is complex so may need to study several examples before finding general theories
I agree PCET is tough but simple PT is isogyric, so shouldn't be hard for most QC methods
September 28, 2025 at 9:10 PM
I agree PCET is tough but simple PT is isogyric, so shouldn't be hard for most QC methods
Maybe not yet! :-) doi.org/10.1021/acs....
Benchmark of Approximate Quantum Chemical and Machine Learning Potentials for Biochemical Proton Transfer Reactions
Proton transfer reactions are among the most common chemical transformations and are central to enzymatic catalysis and bioenergetic processes. Their mechanisms are often investigated using DFT or app...
doi.org
September 28, 2025 at 2:11 PM
Maybe not yet! :-) doi.org/10.1021/acs....
Nice work Ramon! Good to see you doing some structure prediction too!
September 25, 2025 at 10:29 PM
Nice work Ramon! Good to see you doing some structure prediction too!
Nice work! BtW, have you parameterized cardiolipin for CpHMD in Gromacs with the charmm36.ff ?
September 22, 2025 at 11:18 PM
Nice work! BtW, have you parameterized cardiolipin for CpHMD in Gromacs with the charmm36.ff ?