Enregistré dans:
| Auteurs principaux: | , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2024
|
| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2403.01511 |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866911915013308416 |
|---|---|
| author | Carrasco-Busturia, David Ippoliti, Emiliano Meloni, Simone Rothlisberger, Ursula Olsen, Jógvan Magnus Haugaard |
| author_facet | Carrasco-Busturia, David Ippoliti, Emiliano Meloni, Simone Rothlisberger, Ursula Olsen, Jógvan Magnus Haugaard |
| contents | The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular 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 mechanisms underlying biological processes. However, 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_01511 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Multiscale Biomolecular Simulations in the Exascale Era Carrasco-Busturia, David Ippoliti, Emiliano Meloni, Simone Rothlisberger, Ursula Olsen, Jógvan Magnus Haugaard Biological Physics Chemical Physics The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. Quantum mechanics/molecular mechanics (QM/MM) molecular 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 mechanisms underlying biological processes. However, 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. |
| title | Multiscale Biomolecular Simulations in the Exascale Era |
| topic | Biological Physics Chemical Physics |
| url | https://arxiv.org/abs/2403.01511 |