Jonathan Alexis Semelak (Jonathan A Semelak)

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 12

Top Topics

Density Functional Theory

Crystal Structure

Molecular Dynamics

Top Venues

Inorganic chemistry

Journal of chemical information and modeling

Antioxidants (Basel, Switzerland)

This page only lists publications with an associated author ORCID identifier.

Publications

Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario Ariel Estrin, Jonathan Alexis Semelak
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. Journal of chemical information and modeling 64 (10) (2024)
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario Ariel Estrin, Jonathan Alexis Semelak
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. Journal of chemical information and modeling (2024)
Santiago Sastre, Bruno Manta, Jonathan Alexis Semelak, Dario Ariel Estrin, Madia Trujillo, Rafael Radi, Ari Zeida
Catalytic Mechanism of Mycobacterium tuberculosis Methionine Sulfoxide Reductase A. Biochemistry (2024)
Santiago Sastre, Bruno Manta, Jonathan Alexis Semelak, Dario Ariel Estrin, Madia Trujillo, Rafael Radi, Ari Zeida
Catalytic Mechanism of Mycobacterium tuberculosis Methionine Sulfoxide Reductase A. Biochemistry 63 (4) (2024)
Juan S Grassano, Ignacio Pickering, Adrian E Roitberg, Mariano C González Lebrero, Dario Ariel Estrin, Jonathan Alexis Semelak
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. Journal of chemical information and modeling 64 (10) (2024)
Joaquín Gajst, Jonathan Alexis Semelak, Damian A Scherlis, José A Olabe, Juan Pablo Marcolongo
Inorganic Polysulfides in Solution: Structural Properties and Conformational Isomerism. Inorganic chemistry 63 (27) (2024)
Santiago Sastre, Bruno Manta, Jonathan Alexis Semelak, Dario Ariel Estrin, Madia Trujillo, Rafael Radi, Ari Zeida
Catalytic Mechanism of Mycobacterium tuberculosis Methionine Sulfoxide Reductase A. Biochemistry 63 (4) (2024)
Joaquín Gajst, Jonathan Alexis Semelak, Damian A Scherlis, José A Olabe, Juan Pablo Marcolongo
Inorganic Polysulfides in Solution: Structural Properties and Conformational Isomerism. Inorganic chemistry (2024)
Juan Cruz Palermo, Melisa Carllinni Colombo, Jonathan Alexis Semelak, Magalí F Scocozza, Fernando M Boubeta, Daniel H Murgida, Dario Ariel Estrin, Sara E Bari
Autocatalytic Mechanism in the Anaerobic Reduction of Metmyoglobin by Sulfide Species. Inorganic chemistry (2023)
Maria-Armineh Tossounian, Stefan Denchev Hristov, Jonathan Alexis Semelak, Bess Yi Kun Yu, Maria Baczynska, Yuhan Zhao, Dario Ariel Estrin, Madia Trujillo, Valeriy Filonenko, Jerome Gouge, Ivan Gout
A Unique Mode of Coenzyme A Binding to the Nucleotide Binding Pocket of Human Metastasis Suppressor NME1. International journal of molecular sciences 24 (11) (2023)
Jonathan Alexis Semelak, Ari Zeida, Nicolás O Foglia, Dario Ariel Estrin
Minimum Free Energy Pathways of Reactive Processes with Nudged Elastic Bands. Journal of chemical theory and computation (2023)
Maria-Armineh Tossounian, Maria Baczynska, William Dalton, Charlie Newell, Yilin Ma, Sayoni Das, Jonathan Alexis Semelak, Dario Ariel Estrin, Valeriy Filonenko, Madia Trujillo, Sew Peak Chew, Mark Skehel, Franca Fraternali, Christine Orengo, Ivan Gout
Profiling the Site of Protein CoAlation and Coenzyme A Stabilization Interactions. Antioxidants (Basel, Switzerland) 11 (7) (2022)