Darío A. Estrı́n

Universidad de Buenos Aires — Argentina

Biochemistry, Genetics and Molecular Biology · Life Sciences

49h-index8.4kcitations305works2.42yr avg
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Research Topics

Hemoglobin structure and function(109), Protein Structure and Dynamics(59), Spectroscopy and Quantum Chemical Studies(46), Heme Oxygenase-1 and Carbon Monoxide(39), Nitric Oxide and Endothelin Effects(31)

Publications305 total

Shedding light on reactive sulfur species coordination to metmyoglobin by QM–MM TD-DFT simulations
The Journal of Chemical Physics·2026
Myoglobin-Membrane Association Facilitates Oxygen Release via Active-Site Tuning
Journal of the American Chemical Society·2026
Membrane-mimicking surfaces modulate the heme pocket structure and oxygen affinity in myoglobin: A surface-enhanced resonance Raman study
Colloids and Surfaces B Biointerfaces·2026
Supporting Information
AIP Publishing·2026Open Access
Supporting Information
AIP Publishing·2026Open Access
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
Sodium Aurothiomalate Induces Ferroptosis by Targeting GPX4 via Gold-Dependent Thiomalate Covalent Modification
2025
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
Dissection of Nitric Oxide binding pathway in Nitrobindins reveals hidden structural details
International Journal of Biological Macromolecules·2025
Proteins and Carbon Dioxide Struggle Against Peroxynitrite
BioFactors·2025· 2 citedOpen Access
Exploring human carboxylesterases 1 and 2 selectivity of two families of substrates at an atomistic level
Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics·2025· 3 cited
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
Mechanistic aspects of the binding of acid–base ligands to ferric heme proteins
Biophysical Reviews·2025· 4 citedOpen Access
Insights into the flexibility of the domain‐linking loop in actinobacterial coproheme decarboxylase through structures and molecular dynamics simulations
Protein Science·2025· 4 citedOpen 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
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Frequent Co-authors

Marcelo A. Martí(27), Fabio Doctorovich(11), Alejandro Crespo(10), Luciana Capece(8), Adrián G. Turjanski(7), F. Javier Luque(6), Rafael Radí(6), Damián A. Scherlis(5), Adrián E. Roitberg(5), Madia Trujillo(5), Leonardo Boechi(5), Ruth E. Rosenstein(5), Mariano C. González Lebrero(4), L. Paglieri(4), G. Corongiu(4), Ari Zeida(4), Laura L. Perissinotti(4), Ariel Lewis-Ballester(3), Syun‐Ru Yeh(3), Sara E. Bari(3)