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符合性采样对使用线性响应方法计算回氧特性的影响

Suman Maity1, Ronit Sarangi1, Atanu Acharya1,2

  • 1Department of Chemistry, Syracuse University, Syracuse, New York 13244, United States.

The journal of physical chemistry. B
|July 14, 2025
PubMed
概括

使用分子力学 (MM) 和量子力学/分子力学 (QM/MM) 模拟来计算小分子的氧化还原特性,发现了显著的差异. 经过校正后,MM采样可能为QM/MM提供一个计算效率高的替代方案,用于氧化还原潜力的计算.

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