Author

Luiz Dione Barbosa De-Melo

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Recent research

Health & MedicineOpen access
In silico pipeline for 2-SCN-NQ: molecular docking, molecular dynamics and quantum chemistry against trypanosomatid trypanothione reductase
Reproducible in silico workflow (AutoDock Vina docking, OpenMM molecular dynamics in triplicate, GFN2-xTB/DFT) supporting the mechanistic study of 2-SCN-NQ against Trypanosoma cruzi and Leishmania amazonensis.
Zenodo (CERN European Organization for Nuclear Research)2026-08-040 citationsDOI
Health & MedicineOpen access
In silico pipeline for 2-SCN-NQ: molecular docking, molecular dynamics and quantum chemistry against trypanosomatid trypanothione reductase
Reproducible in silico workflow (AutoDock Vina docking, OpenMM molecular dynamics in triplicate, GFN2-xTB/DFT) supporting the mechanistic study of 2-SCN-NQ against Trypanosoma cruzi and Leishmania amazonensis.
Zenodo (CERN European Organization for Nuclear Research)2026-08-040 citationsDOI