Replication Data for: Streamlined Identification of Metallopeptides for Intracellular Catalysis Using Positionally-Addressable Combinatorial Libraries

  1. Martínez-Castro, Laura 1
  2. Gonzalez Gonzalez, Carmen 2
  3. Learte Aymamí, Soraya 2
  4. Pose-Insua, Clara 2
  5. Couceiro, Jose 3
  6. Martin-Malpartida, Pau 4
  7. Macias, Maria J 4
  8. mascareñas, jose 2
  9. Vazquez Sentis, M. Eugenio 2
  10. Maréchal, Jean-Didier 1
  1. 1 Universitat Autònoma de Barcelona
    info

    Universitat Autònoma de Barcelona

    Barcelona, España

    ROR https://ror.org/052g8jq94

  2. 2 Universidade de Santiago de Compostela
    info

    Universidade de Santiago de Compostela

    Santiago de Compostela, España

    ROR https://ror.org/030eybx10

  3. 3 Centro Singular de Investigación en Química Biológica y Materiales Moleculares
  4. 4 IRB Barcelona - Institute for Research in Biomedicine
    info

    IRB Barcelona - Institute for Research in Biomedicine

    Barcelona, España

    ROR https://ror.org/01z1gye03

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Editor: CORA.Repositori de Dades de Recerca

Ano de publicación: 2025

Tipo: Dataset

CC0 1.0

DOI: 10.34810/DATA2018 lock_openAcceso aberto editor

Resumo

This dataset provides the script used to generate combinatorial sequences of amino acids as well as the resulting list of sequences. Also, it provides the starting points to run MD simulations of two peptides and two metallopeptides systems extracted from the previous sequences. It includes all starting coordinates and parameters generated to simulate the metal coordination interactions.