通过超大规模的HPC,AI和量子计算来推进生物分子模拟
Edward O Pyzer-Knapp1, Alessandro Curioni2
1IBM Research Europe, Daresbury, United Kingdom.
Current opinion in structural biology
|May 11, 2024
概括
生物分子模拟为实验提供了洞察力,并设计了新的化合物. 超尺度时代和未来的AI/量子计算将彻底改变计算生物学和大规模模拟.
科学领域:
- 计算生物学 计算生物学
- 生物分子模拟技术
背景情况:
- 生物分子模拟作为数字显微镜用于理解实验数据.
- 它还作为设计和评估新型化合物的预测工具 in silico.
- 越来越多的科学复杂性需要计算能力的进步.
研究的目的:
- 为了回顾Exascale时代的计算环境.
- 探索新的计算系统和模拟方法的开发.
- 推测人工智能和量子计算对生物分子模拟的未来影响.
主要方法:
- 对当前计算系统及其发展的调查.
- 模拟技术及其应用的分析.
- 探索新兴技术,如人工智能和量子计算.
主要成果:
- 埃克萨斯级时代正在推动更强大的计算系统的发展.
- 模拟变得越来越复杂,有助于科学发现.
- 人工智能和量子计算显示出改变该领域的前景.
结论:
- 生物分子模拟对于理解过去的实验和预测未来的分子行为至关重要.
- 随着Exascale计算,人工智能和量子计算的出现,该领域已准备好进行重大转型.
- 这些进步将使更深入的见解和更强大的in silico设计能力成为可能.
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