IBM Research Europe, Daresbury, United Kingdom.
IBM Research Europe, Zurich, Switzerland.
Curr Opin Struct Biol. 2024 Aug;87:102826. doi: 10.1016/j.sbi.2024.102826. Epub 2024 May 10.
Biomolecular simulation can act as both a digital microscope and a crystal ball; offering the potential for a deeper understanding of experimental observations whilst also presenting a forward-looking avenue for the in silico design and evaluation of hitherto unsynthesized compounds. Indeed, as the intricacy of our scientific inquiries has grown, so too has the computational prowess we seek to deploy in our pursuit of answers. As we enter the Exascale era, this mini-review surveys the computational landscape from both the point of view of the development of new and ever more powerful systems, and the simulations that are run on them. Moreover, as we stand on the cusp of a transformative phase in computational biology, this article offers a contemplative glance into the future, speculating on the profound implications of artificial intelligence and quantum computing for large-scale biomolecular simulations.
生物分子模拟可以充当数字显微镜和水晶球；它提供了深入理解实验观察的潜力，同时也为以前未合成的化合物的计算机设计和评估提供了前瞻性途径。事实上，随着我们科学研究的复杂性不断增加，我们在追求答案时所寻求的计算能力也在不断增强。随着我们进入 Exascale 时代，这篇迷你评论从开发新的、功能更强大的系统的角度以及在这些系统上运行的模拟两个方面考察了计算领域。此外，由于我们正处于计算生物学变革阶段的边缘，本文对未来进行了深思熟虑的展望，推测人工智能和量子计算对大规模生物分子模拟的深远影响。
