Computational molecular modelling as a platform for a deeper understanding of protein dynamics and rational drug design
Gianvito Grasso, Lorenzo Pallante, Jack A. Tuszyński, Umberto Morbiducci, Marco A. Deriu · Biomedical Science and Engineering · 2020
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