%0 Journal Article
%A Rossetti, Giulia
%A Mandelli, Davide
%T How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms
%J Current opinion in structural biology
%V 86
%@ 0959-440X
%C Amsterdam [u.a.]
%I Elsevier
%M FZJ-2024-05074
%P 102814 -
%D 2024
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 38631106
%U <Go to ISI:>//WOS:001230650100001
%R 10.1016/j.sbi.2024.102814
%U https://juser.fz-juelich.de/record/1029365