Juan Santiago Grassano

Instituto de Química y Fisicoquímica Biológicas — Argentina

Materials Science · Physical Sciences

4h-index149citations13works3.62yr avg
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Research Topics

Machine Learning in Materials Science(5), Protein Structure and Dynamics(3), Gold and Silver Nanoparticles Synthesis and Applications(2), Computational Drug Discovery Methods(2), Advanced Nanomaterials in Catalysis(2)

Publications13 total

Fenton‐like Reactivity on Fe <sub>3</sub> O <sub>4</sub> Nanozymes Driven by Charge Transfer and Interfacial Water (Small 3/2026)
Small·2026Open Access
Fenton‐like Reactivity on Fe <sub>3</sub> O <sub>4</sub> Nanozymes Driven by Charge Transfer and Interfacial Water
Small·2025Open Access
From QM/MM to ML/MM: A new era in multiscale modeling
Chemical Physics Reviews·2025· 1 citedOpen Access
Fenton like Reactivity on Fe₃O₄ Nanozymes Driven by Charge Transfer and Interfacial Water
2025
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
ANI Neural Networks Meet Electrostatics: A ML/MM Implementation in Amber
2024· 4 citedOpen Access
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach
Journal of Chemical Information and Modeling·2024· 20 cited
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
Acidity and nucleophilic reactivity of glutathione persulfide
Journal of Biological Chemistry·2020· 108 citedOpen Access

Frequent Co-authors

Darío A. Estrı́n(11), Jonathan A. Semelak(10), Ignacio Pickering(9), Adrián E. Roitberg(8), Mariano C. González Lebrero(7), Kate Huddleston(4), Justo Olmos(4), Camila M. Clemente(4), Salvador I. Drusin(4), Marcelo A. Martí(4), Verónica M. Sánchez(3), Pablo G. Lustemberg(3), Marco A. Morales Ovalle(3), Marcelo Vásquez Mansilla(3), Juan Daneri(3), E. Winkler(3), Enio Lima(2), M. V. Ganduglia-Pirovano(2), Dayana Benchoam(1), Ernesto Cuevasanta(1)