Computational molecular modelling as a platform for a deeper understanding of protein dynamics and rational drug design


https://doi.org/10.4081/bse.87
Vol. 1 No. 1 (2020)
Published: 11 February 2020
Molecular modelling, drug design neurodegenerative, protein folding
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Authors

  • Gianvito Grasso Istituto Dalle Molle di Studi sull’Intelligenza Artificiale (IDSIA), Scuola Universitaria Professionale della Svizzera Italiana (SUPSI), Università della Svizzera Italiana (USI), Centro Galleria 2, Manno, Switzerland.
  • Lorenzo Pallante Department of Mechanical and Aerospace Engineering, Politecnico di Torino, Turin, Italy.
  • Jack A. Tuszynski Department of Mechanical and Aerospace Engineering, Politecnico di Torino, Turin, Italy.
  • Umberto Morbiducci Department of Mechanical and Aerospace Engineering, Politecnico di Torino, Turin, Italy.
  • Marco A. Deriu
    marco.deriu@polito.it
    Department of Mechanical and Aerospace Engineering, Politecnico di Torino, Turin, Italy.

Elucidating structural features of protein aggregation at molecular level may provide novel opportunities for overarching therapeutic approaches such as blocking common aggregation-induced cellular toxicity pathways. In this context molecular modelling stimulates further research on amyloid aggregation modulators and modelling platforms can be used to test the efficiency of potential aggregation inhibitors aimed at destabilizing/reducing the stability of the amyloidogenic proteins


Lorenzo Pallante, Department of Mechanical and Aerospace Engineering, Politecnico di Torino, Turin

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Grasso, G., Pallante, L., Tuszynski, J. A., Morbiducci, U., & Deriu, M. A. (2020). Computational molecular modelling as a platform for a deeper understanding of protein dynamics and rational drug design. Biomedical Science and Engineering, 1(1). https://doi.org/10.4081/bse.87

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