Published February 23, 2025 | Version v1
Dataset Open

Molecular dynamics simulations of Cruzipain subtypes 1, 2, 3.7, 3.9, and 4

Authors/Creators

  • 1. ROR icon Institut Pasteur de Montevideo
  • 2. ROR icon Universidade Federal de Minas Gerais
  • 3. ROR icon Fundação Oswaldo Cruz

Description

This dataset contains the the input files and processed trajectories of three independent production simulations of 300 ns, each performed in the NPT ensemble, for cruzipain's 1, 2, 3.7, 3.9, and 4.

 

For further details, please contact Lucianna S. Santos (lsilva@pasteur.edu.uy) or Rafaela Ferreira (rafaelasf@icb.ufmg.br).

Files

czp1_DM_trajectories.zip

Files (7.5 GB)

Name Size
md5:3b402858730436dde0b469e51c965ca5
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md5:a4fbf92ac9206dc51f1bb4c2e064ace5
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md5:a94e7ca2a340780af15d3525371eb8d9
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md5:44087ec43f620b438826b6921c296b57
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md5:4c8df908dc6ef30946ff44cab1b92300
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md5:b668479aaf03a419ccb05144fdee93d7
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Additional details

Funding

Coordenação de Aperfeicoamento de Pessoal de Nível Superior
Finance Code 001
Fundação de Amparo à Pesquisa do Estado de Minas Gerais
BPD-00076-22, APQ-00789-22, and RED-00096-22
National Council for Scientific and Technological Development
310197/2021-0

Dates

Updated
2025-02

References

  • Santos, V. C.; Oliveira, A. E. R.; Campos, A. C. B.; Reis-Cunha, J. L.; Bartholomeu, D. C.; Teixeira, S. M. R.; Lima, A. P. C. A.; Ferreira, R. S. The Gene Repertoire of the Main Cysteine Protease of Trypanosoma Cruzi, Cruzipain, Reveals Four Sub-Types with Distinct Active Sites. Sci. Rep. 2021, 11 (1), 18231. https://doi.org/10.1038/s41598-021-97490-2.
  • Santos, V. C.; Leite, P. G.; Santos, L. H.; Pascutti, P. G.; Kolb, P.; Machado, F. S.; Ferreira, R. S. Structure-Based Discovery of Novel Cruzain Inhibitors with Distinct Trypanocidal Activity Profiles. Eur. J. Med. Chem. 2023, 257, 115498. https://doi.org/10.1016/j.ejmech.2023.115498.
  • Santos, L. H.; Caffarena, E. R.; Ferreira, R. S. pH and Non-Covalent Ligand Binding Modulate Zika Virus NS2B/NS3 Protease Binding Site Residues: Discoveries from MD and Constant pH MD Simulations. J. Biomol. Struct. Dyn. 2022, 40 (20), 10359–10372. https://doi.org/10.1080/07391102.2021.1943528.