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research article

Multiscale biomolecular simulations in the exascale era

Carrasco-Busturia, David
•
Ippoliti, Emiliano
•
Meloni, Simone
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June 1, 2024
Current Opinion In Structural Biology

The 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.

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Type
research article
DOI
10.1016/j.sbi.2024.102821
Web of Science ID

WOS:001237063000001

Author(s)
Carrasco-Busturia, David
•
Ippoliti, Emiliano
•
Meloni, Simone
•
Rothlisberger, Ursula  
•
Olsen, Jogvan Magnus Haugaard
Date Issued

2024-06-01

Publisher

Current Biology Ltd

Published in
Current Opinion In Structural Biology
Volume

86

Article Number

102821

Subjects

Life Sciences & Biomedicine

•

Qm/Mm Molecular-Dynamics

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Software Integration

•

System

•

Pupil

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC  
LCBC  
FunderGrant Number

VILLUM FONDEN

VIL29478

Swiss National Science Foundation via the NCCR MUST

200020-185092

Swiss National Computing Centre CSCS

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Available on Infoscience
June 19, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/208721
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