纳米酶的合理设计策略
Zhen Chen1, Yixin Yu1, Yonghui Gao1
1College of Materials Science and Engineering, Qingdao University of Science and Technology, 53 Zhengzhou Road, Qingdao, Shandong 266042, People's Republic of China.
ACS nano
|July 3, 2023
概括
纳米酶的理性设计正在推进计算化学和人工智能. 本综述探讨了基本的反应机制和数据驱动的方法,以实现高效的纳米酶开发.
科学领域:
- 纳米材料科学 科学 纳米材料科学
- 计算化学计算化学
- 人工智能的人工智能
背景情况:
- 纳米酶是具有类似酶活性的纳米材料,在15年内开发了1200多种.
- 传统的实证设计方法对于复杂的纳米酶应用是不够的.
- 计算和人工智能技术为纳米酶设计提供了有效的替代方案.
研究的目的:
- 为合理的纳米酶设计审查基本反应机制.
- 为选纳米酶活性物质引入活动描述符.
- 提出下一代计算和数据驱动的设计范式.
主要方法:
- 专注于类似过氧化酶 (POD),氧化酶 (OXD),催化酶 (CAT),超氧化物脱酶 (SOD) 和化酶 (HYL) 的纳米酶.
- 审查第一原则方法和机器学习算法.
- 对材料选活动描述符的分析.
主要成果:
- 在纳米酶催化中确定关键的基本反应机制.
- 使用活性描述符选择活性纳米酶材料的指南.
- 一个下一代理性纳米酶设计的框架.
结论:
- 计算和数据驱动的方法对于高效的纳米酶设计至关重要.
- 需要进一步开发以提高纳米酶应用性能.
- 本综述提供了关于未来前景和挑战的观点.
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