对诱导双极极化高斯多极势力场的莱纳德-斯参数的优化
Taoyu Niu1, Junmei Wang1, Zhen Huang2
1Department of Pharmaceutical Sciences and Computational Chemical Genomics Screening Center, School of Pharmacy, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States.
The journal of physical chemistry. B
|October 8, 2025
概括
我们为分子力学力场开发了新的伦纳德-斯 (LJ) 参数,提高了预测液体密度和蒸发热量的准确性. 这些优化的参数为GAFF2.2等现有力场提供了可行的替代方案.
科学领域:
- 计算化学计算化学
- 分子建模分子建模
- 物理化学 物理化学
背景情况:
- 范德瓦尔斯相互作用对于分子力学力场至关重要.
- 这些相互作用的准确参数化对于可靠的模拟是必不可少的.
- 像GAFF2这样的现有力场为开发新参数提供了基线.
研究的目的:
- 为一个可极化高斯多极力场开发优化的伦纳德-斯 (LJ) 12-6潜在参数.
- 提高分子力学模拟在预测液体的物理性质的准确性.
- 创建一组新的LJ参数,其性能与已建立的力场相比或更好.
主要方法:
- 使用GAFF2范德瓦尔斯参数和AMBER24模拟包进行原子类型化.
- 使用PCMRESP根据各种溶剂的高级量子力学计算计算出原子电荷和二极体.
- 在两个阶段优化了LJ参数:首先,在数百万个二元体构造上使用CCSD(T) /CBS相互作用能量,其次,在实验液体密度上使用分子动力学模拟进行细化.
主要成果:
- 在第一个装配阶段的相互作用能量从2.44到0.97 kcal/mol下降的平方根平均误差 (RMSE).
- 在第二阶段优化后,液体密度的平均未签名百分比误差为1.71%,大大改善了GAFF2的2.45%误差.
- 蒸发热量获得的RMSE为1.39 kcal/mol,密度为1.25%的测试设置误差和蒸发热量为1.50 kcal/mol,性能优于GAFF2.2.
结论:
- 开发的可极化高斯多极 (pGM) LJ参数在复制实验密度和蒸发热量方面表现出高精度.
- 优化的参数为测试的特性提供了与GAFF2相比显著的改进.
- 取得的精度表明,这些新参数可用于分子力学模拟.
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