ICFO_Samson.sam

Valentin Gradisteanu

Uploaded: May 25, 2025

SAMSON version: 7.0.1

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Hey!

This is a SAMSON file where you can find representative structures of the local environments along with their interaction type diagram.

Feel free to further reach out!

Bibliography:

  1. Oliveberg, M.; Arcus, V. L.; Fersht, A. R. pKA Values of Carboxyl Groups in the Native and Denatured States of Barnase: The pKA Values of the Denatured State Are on Average 0.4 Units Lower Than Those of Model Compounds. Biochemistry 1995, 34 (29), 9424–9433.
  2. Aho, N.; Buslaev, P.; Jansen, A.; Bauer, P.; Groenhof, G.; Hess, B. Scalable Constant pH Molecular Dynamics in GROMACS. J. Chem. Theory Comput. 2022, 18 (10), 6148–6160.
  3. Jubb, H. C.; Higueruelo, A. P.; Ochoa-Montaño, B.; Pitt, W. R.; Ascher, D. B.; Blundell, T. L. Arpeggio: A Web Server for Calculating and Visualising Interatomic Interactions in Protein Structures. Journal of Molecular Biology 2017, 429 (3), 365–371.
  4. Arthur, D.; Vassilvitskii, S. K-Means++: The Advantages of Careful Seeding.

Acknowledgment: This project has received funding from the European Union’s Horizon Europe research and innovation programme under the Marie Skłodowska-Curie Doctoral Network (MSCA-DN) grant agreement No 101119442 – PhotoCaM.
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