Jonathan Alexis Semelak
9PUBLICATIONS
24CO-AUTHORS
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Publications (9)
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|Nov 10, 2025
TorchANI-Amber: Bridging Neural Network Potentials and Classical Biomolecular Simulations.Ignacio Pickering, Jonathan A Semelak, Jinze Xue
|Mar 04, 2025
Advancing Multiscale Molecular Modeling with Machine Learning-Derived Electrostatics.Jonathan A Semelak, Ignacio Pickering, Kate Huddleston
|May 21, 2024
Inorganic Polysulfides in Solution: Structural Properties and Conformational Isomerism.Joaquín Gajst, Jonathan A Semelak, Damián Scherlis
|May 06, 2024
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach.Juan S Grassano, Ignacio Pickering, Adrian E Roitberg
|Jan 29, 2024
Catalytic Mechanism of Mycobacterium tuberculosis Methionine Sulfoxide Reductase A.Santiago Sastre, Bruno Manta, Jonathan A Semelak
|Aug 30, 2023
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands.Jonathan A Semelak, Ari Zeida, Nicolás O Foglia
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Frequent Collaborators
7 joint publications
Dario Estrin
3 joint publications
Madia Trujillo
3 joint publications
Adrian E Roitberg
2 joint publications
Ivan Gout
2 joint publications
Ari Zeida
2 joint publications
Maria-Armineh Tossounian
2 joint publications
Juan Santiago Grassano
2 joint publications
Ignacio Pickering
2 joint publications
Mariano Camilo Gonzalez Lebrero
1 joint publications
Jerome Gouge
