内在键强度指数作为素键相互作用能量预测器
Ona Šivickytė1,2, Paulo J Costa1,2
1BioISI - Instituto de Biosistemas e Ciências Integrativas, Faculdade de Ciências, Universidade de Lisboa, Lisboa, 1749-016, Portugal. pjcosta@ciencias.ulisboa.pt.
Physical chemistry chemical physics : PCCP
|June 26, 2023
概括
内在键强度指数 (IBSI) 可以准确预测素键 (XB) 相互作用能量. 在计算上更便宜的版本,IBSI PRO,显示了可比的准确性,使其成为大型数据集和生物分子系统的理想选择.
科学领域:
- 化学 化学 化学
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 素键 (XBs) 在各种领域至关重要,包括催化和药物化学.
- 预测XB强度需要描述符,但现有的方法通常范围有限或计算密集.
- 需要一个简单的,广泛适用的,并且在计算上便宜的XBs描述符.
研究的目的:
- 评估内在键强度指数 (IBSI) 作为素键强度的描述符.
- 为了评估计算更便宜的促分子密度方法 (IBSIPRO) 的性能,用于预测XB相互作用能量.
- 为了探索IBSI和重叠的范德瓦尔斯卷之间的关系.
主要方法:
- 为各种素结合复合物计算的IBSI值.
- 开发了使用基于量子力学的电子密度的线性适合模型.
- 仅使用复杂几何学来研究IBSIPRO方法.
- 从独立梯度模型分析了 δgpair 描述符.
主要成果:
- IBSI值显示出与XB相互作用能量的强有力的线性相关性.
- 基于QM的模型实现的平均绝对误差 (MAE) 低于1kcal mol-1.1.
- IBSIPRO的表现与基于质量管理的方法可比.
- IBSIPRO在计算上是廉价的,适用于大型数据集和生物分子系统.
结论:
- IBSI是一个可靠的描述器,用于定量预测素键相互作用能量.
- IBSIPRO为大规模或生物分子应用提供了快速而准确的替代方案.
- 当QM计算不可行时,IBSI可以作为VS,max的有价值的补充描述符.
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