How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms

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Authors: Giulia Rossetti, Davide Mandelli

Journal title: Current Opinion in Structural Biology

Journal number: 86

Journal publisher: Elsevier BV

Published year: 2024

DOI identifier: 10.1016/j.sbi.2024.102814

ISSN: 0959-440X