Jonathan A. Semelak

Consejo Nacional de Investigaciones Científicas y Técnicas — Argentina

Materials Science · Physical Sciences

10h-index313citations33works3.12yr avg
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Research Topics

Machine Learning in Materials Science(7), Sulfur Compounds in Biology(6), Protein Structure and Dynamics(5), Redox biology and oxidative stress(4), Advanced Chemical Physics Studies(3)

Publications33 total

TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations
The Journal of Physical Chemistry B·2025
From QM/MM to ML/MM: A new era in multiscale modeling
Chemical Physics Reviews·2025· 1 citedOpen Access
TorchANI-Amber: Bridging neural network potentials and classical biomolecular simulations
2025· 1 citedOpen Access
TorchANI-Amber: Bridging neural network potentials and classical biomolecular simulations
2025Open Access
From QM/MM to ML/MM: A new era in multiscale modeling
2025Open Access
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
Journal of Chemical Theory and Computation·2025· 14 cited
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
2025Open Access
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics
2024Open Access
Mg2+ binding to coenzyme A
Archives of Biochemistry and Biophysics·2024· 2 cited
ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber
2024· 4 citedOpen Access
Comparing thiol and selenol reactivity towards peroxynitrite by computer simulation
Redox Biochemistry and Chemistry·2024· 2 citedOpen Access
A unique mode of coenzyme A binding to the nucleotide binding pocket of human metastasis suppressor NME1
Free Radical Biology and Medicine·2024
Inorganic Polysulfides in Solution: Structural Properties and Conformational Isomerism
Inorganic Chemistry·2024· 1 cited
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach
Journal of Chemical Information and Modeling·2024· 20 cited
Catalytic Mechanism of <i>Mycobacterium tuberculosis</i> Methionine Sulfoxide Reductase A
Biochemistry·2024· 3 citedOpen Access
ANI-aa-qmmm Data set
Figshare·2024Open Access
Assessment of embedding schemes in a hybrid machine learning/classical potentials (ML/MM) scheme
2023· 1 citedOpen Access
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
Nature Communications·2023· 29 citedOpen Access
Biochemical, structural and mechanistic characterization of Mycobacterium tuberculosis methionine sulfoxide reductase A
Free Radical Biology and Medicine·2023
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands
Journal of Chemical Theory and Computation·2023· 3 cited
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Frequent Co-authors

Darío A. Estrı́n(27), Ignacio Pickering(12), Ari Zeida(11), Adrián E. Roitberg(11), Juan Santiago Grassano(10), Madia Trujillo(10), Mariano C. González Lebrero(10), Dayana Benchoam(4), Ernesto Cuevasanta(4), Matías N. Möller(4), Beatriz Álvarez(4), Ivan Gout(4), Kate Huddleston(4), Justo Olmos(4), Camila M. Clemente(4), Salvador I. Drusin(4), Marcelo A. Martí(4), Mauricio Mastrogiovanni(3), Nicolás O. Foglia(3), Uriel N. Morzan(3)