B5_trj
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Zenodo
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| Format: | Recurso digital |
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Zenodo
2025
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| _version_ | 1866901091926409216 |
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| author | oliveira, Arthur |
| author_facet | oliveira, Arthur |
| contents | <p>This repository contains the 1-microsecond molecular dynamics (MD) trajectory of the chalcone derivative B5 bound to the human ABCG2 transporter. The simulation was performed using the OPLS4 force field within the Schrödinger Maestro 2024.3 suite and executed with the Desmond MD engine. The full 1 µs trajectory corresponds to five independent replicates of 200 ns each, all initiated from the same docking-refined binding pose of B5 located in the central transmembrane cavity of ABCG2.</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_17751261 |
| institution | Zenodo |
| language | |
| publishDate | 2025 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | B5_trj oliveira, Arthur <p>This repository contains the 1-microsecond molecular dynamics (MD) trajectory of the chalcone derivative B5 bound to the human ABCG2 transporter. The simulation was performed using the OPLS4 force field within the Schrödinger Maestro 2024.3 suite and executed with the Desmond MD engine. The full 1 µs trajectory corresponds to five independent replicates of 200 ns each, all initiated from the same docking-refined binding pose of B5 located in the central transmembrane cavity of ABCG2.</p> |
| title | B5_trj |
| url | https://doi.org/10.5281/zenodo.17751261 |