Carrasco-Busturia, DavidIppoliti, EmilianoMeloni, SimoneRothlisberger, UrsulaOlsen, Jogvan Magnus Haugaard2024-06-192024-06-192024-06-192024-06-0110.1016/j.sbi.2024.102821https://infoscience.epfl.ch/handle/20.500.14299/208721WOS:001237063000001The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. lar dynamics (MD) simulations are crucial for capturing processes beyond the reach of classical MD simulations. The advent of exascale computing offers unprecedented opportunities for scientific exploration, not least within life sciences, where simulations are essential to unravel intricate molecular leveraging the immense computational power of exascale computing requires innovative algorithms and software designs. In this context, we discuss the current status and future prospects of multiscale biomolecular simulations on exascale supercomputers with a focus on QM/MM MD. We highlight our own efforts in developing a versatile and high-performance multiscale simulation framework with the aim of efficient utilization of state-of-the-art supercomputers. We showcase its application in uncovering complex biological mechanisms and its potential for leveraging exascale computing.Life Sciences & BiomedicineQm/Mm Molecular-DynamicsSoftware IntegrationSystemPupiltext::journal::journal article::research article