TY  - JOUR
AU  - Rossetti, Giulia
AU  - Mandelli, Davide
TI  - How exascale computing can shape drug design: A perspective from multiscale QM/MM molecular dynamics simulations and machine learning-aided enhanced sampling algorithms
JO  - Current opinion in structural biology
VL  - 86
SN  - 0959-440X
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2024-05074
SP  - 102814 -
PY  - 2024
LB  - PUB:(DE-HGF)16
C6  - 38631106
UR  - <Go to ISI:>//WOS:001230650100001
DO  - DOI:10.1016/j.sbi.2024.102814
UR  - https://juser.fz-juelich.de/record/1029365
ER  -