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Jonathan A Semelak

Showing results (1-10 of 13) with videos related to

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The Journal of Physical Chemistry. B|November 10, 2025
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular SimulationsIgnacio Pickering, Jonathan A Semelak, Jinze Xue, et al.
Journal of Chemical Theory and Computation|August 30, 2023
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic BandsJonathan A Semelak, Ari Zeida, Nicolás O Foglia, et al.
Inorganic Chemistry|May 21, 2024
Inorganic Polysulfides in Solution: Structural Properties and Conformational IsomerismJoaquín Gajst, Jonathan A Semelak, Damián Scherlis, et al.
Biochemistry|January 29, 2024
Catalytic Mechanism of <i>Mycobacterium tuberculosis</i> Methionine Sulfoxide Reductase ASantiago Sastre, Bruno Manta, Jonathan A Semelak, et al.
Journal of Chemical Information and Modeling|May 6, 2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) ApproachJuan S Grassano, Ignacio Pickering, Adrian E Roitberg, et al.
Free Radical Biology & Medicine|July 8, 2023
Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis methodDayana Benchoam, Ernesto Cuevasanta, Jonathan A Semelak, et al.
Frontiers in Molecular Biosciences|October 10, 2022
Possible molecular basis of the biochemical effects of cysteine-derived persulfidesErnesto Cuevasanta, Dayana Benchoam, Jonathan A Semelak, et al.
Frontiers in Chemistry|April 6, 2018
Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the <i>LIO</i> CodeJuan P Marcolongo, Ari Zeida, Jonathan A Semelak, et al.
Archives of Biochemistry and Biophysics|November 13, 2024
Mg<sup>2+</sup> binding to coenzyme AJonathan A Semelak, Mariana Gallo, F Luis González Flecha, et al.
Inorganic Chemistry|July 13, 2023
Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide SpeciesJuan Cruz Palermo, Melisa Carllinni Colombo, Jonathan A Semelak, et al.
Pageof 2

Showing results (1-10 of 13) with videos related to

Sort By:
Pageof 2
The Journal of Physical Chemistry. B|November 10, 2025
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular SimulationsIgnacio Pickering, Jonathan A Semelak, Jinze Xue, et al.
Journal of Chemical Theory and Computation|August 30, 2023
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic BandsJonathan A Semelak, Ari Zeida, Nicolás O Foglia, et al.
Inorganic Chemistry|May 21, 2024
Inorganic Polysulfides in Solution: Structural Properties and Conformational IsomerismJoaquín Gajst, Jonathan A Semelak, Damián Scherlis, et al.
Biochemistry|January 29, 2024
Catalytic Mechanism of <i>Mycobacterium tuberculosis</i> Methionine Sulfoxide Reductase ASantiago Sastre, Bruno Manta, Jonathan A Semelak, et al.
Journal of Chemical Information and Modeling|May 6, 2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) ApproachJuan S Grassano, Ignacio Pickering, Adrian E Roitberg, et al.
Free Radical Biology & Medicine|July 8, 2023
Disulfides form persulfides at alkaline pH leading to potential overestimations in the cold cyanolysis methodDayana Benchoam, Ernesto Cuevasanta, Jonathan A Semelak, et al.
Frontiers in Molecular Biosciences|October 10, 2022
Possible molecular basis of the biochemical effects of cysteine-derived persulfidesErnesto Cuevasanta, Dayana Benchoam, Jonathan A Semelak, et al.
Frontiers in Chemistry|April 6, 2018
Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the <i>LIO</i> CodeJuan P Marcolongo, Ari Zeida, Jonathan A Semelak, et al.
Archives of Biochemistry and Biophysics|November 13, 2024
Mg<sup>2+</sup> binding to coenzyme AJonathan A Semelak, Mariana Gallo, F Luis González Flecha, et al.
Inorganic Chemistry|July 13, 2023
Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide SpeciesJuan Cruz Palermo, Melisa Carllinni Colombo, Jonathan A Semelak, et al.
Pageof 2