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	Impact of electrostatic distribution in CYP3A4 on the regioselectivity of triazolam metabolism and regulation of its metabolic rate by the iron spin states: Insights from MD simulations and QM calculations 期刊论文 OAI收割 JOURNAL OF INORGANIC BIOCHEMISTRY, 2026, 卷号: 276, 页码: 12 作者: Zhao, Yan; Ma, Xinyu; Zheng, Qingchuan \| 收藏 \| 浏览/下载：1/0 \| 提交时间：2026/01/29 Triazolam Cytochrome P450 enzyme Regioselectivity Metabolic mechanism MD simulation QM calculation
	Thermodynamics calculation of protein- ligand interactions by QM/ MM polarizable charge parameters 期刊论文 OAI收割 JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2016, 卷号: 34, 期号: 1, 页码: 163-176 作者: Wang, Jinan; Shao, Qiang; Cossins, Benjamin P.; Shi, Jiye; Chen, Kaixian \| 收藏 \| 浏览/下载：43/0 \| 提交时间：2019/01/08 QM/MM binding free energy calculation MM/GBSA calculation electrostatic interaction drug design
	Influences of Conjugation Extent on the Aggregation-Induced Emission Quantum Efficiency in Silole Derivatives: A Computational Study 期刊论文 OAI收割 CHEMISTRY-AN ASIAN JOURNAL, 2015, 卷号: 10, 期号: 10, 页码: 2154-2161 作者: Xie, Yujun; Zhang, Tian; Li, Zhen; Peng, Qian; Yi, Yuanping 收藏 \| 浏览/下载：56/0 \| 提交时间：2015/11/17 aggregation-induced emission excited state radiative and non-radiative decay rate constants fluorescence quantum efficiency QM/MM calculation photophysics siloles