Description
This Dataset contains the Cartesian coordinates file corresponding to the geometries optimized at the QM(B3LYP)/AMBER20 for the complete reaction mechanism (in pdb format) of the arachidonic acid conversion into leukotriene A4 catalyzed by Human 5-Lipoxygenase. It includes the hydroperoxidation and the epoxidation mechanisms.
| Date made available | 22 Feb 2024 |
|---|---|
| Publisher | CORA.Repositori de Dades de Recerca |
Projects
- 1 Finished
-
USO DE LA INGENIERIA BIOMOLECULAR Y DE LA FOTOFARMACOLOGIA TEORICAS PARA DISEÑAR Y OBTENER NUEVOS FARMACOS PARA ENFERMEDADES HUMANAS, INCLUYENDO LA COVID-19
Lluch Lopez, J. M. (Principal Investigator), Gonzalez Lafont, M. D. A. (Co-Investigador/a Principal), Canyelles-Niño, M. (Collaborator), Cruz Saez, A. (Collaborator), Gelabert Peiri, R. (Investigator), Moreno Ferrer, M. (Investigator) & Perez Sanchez, A. (Collaborator)
1/09/21 → 31/03/25
Project: Research Projects and Other Grants
Research output
- 1 Article
-
Theoretical Study of the Arachidonic Acid Conversion into Leukotriene A4 Catalyzed by Human 5-Lipoxygenase: Hydroperoxidation and Epoxidation Mechanisms and Arachidonic Acid Active Site Access
Cruz, A., González-Lafont, À. & Lluch, J. M., 29 Dec 2023, In: ACS catalysis. 14, 2, p. 637 - 656 20 p.Research output: Contribution to journal › Article › Research › peer-review
Open Access14 Link opens in a new tab Citations (Scopus)1 Downloads (Pure)
Cite this
- DataSetCite
- Short
- Compact