解决方案:基于固定的原子电荷,缩放粒子理论和原子-原子潜力方法的替代连续模型实现
1N. N. Semenov Federal Research Center for Chemical Physics RAS, Kosygina Street 4, 119991 Moscow, Russian Federation.
Journal of chemical theory and computation
|June 30, 2023
概括
一个新的连续模型改进了使用静电和非静电方法的溶解自由能量计算. 具有体积 (SPT-V) 和CM5电荷的缩放粒子理论为非水性溶剂提供了最佳性能.
科学领域:
- 计算化学是一种计算化学.
- 物理化学 物理化学
- 理论化学是一种理论化学.
背景情况:
- 连续模型对于预测溶解自由能量至关重要.
- 准确的静电和非静电相互作用对于模型性能至关重要.
- 现有的模型需要对各种化学系统和溶剂进行改进.
研究的目的:
- 开发和验证一个替代的连续模型,用于溶解自由能量的计算.
- 评估不同方法计算非静电贡献的性能.
- 确定非水性溶剂系统的最佳模型参数.
主要方法:
- 对静电能进行非代导体式选模型的实施.
- 使用Caillet-Claverie方法计算非静电分散-排斥能量.
- 通过缩放粒子理论 (SPT) 来计算非静电性化能量,使用皮奥蒂-克拉维里 (PC) 方案 (SPT-S,SPT-V) 的溶液半径.
- 将溶剂硬球半径与 92 种溶剂中的 2530 种中性物种的实验数据相匹配.
主要成果:
- 该模型成功地复制了绝对和相对溶解度的自由能量.
- 使用CM5充电的SPT-V方法表现出卓越的性能.
- 优化的溶剂硬球半径在各种系统中提高了准确性.
结论:
- 开发的连续模型为溶解自由能预测提供了一个强大的方法.
- 对于非水性溶剂,建议使用SPT-V方法与CM5充电相结合.
- 这个模型为物理和计算化学中的计算研究提供了一个有价值的工具.
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