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中文摘要：
通过完善组合QM/MM计算方法，建立了固氮酶和其它生物相关体系的QM/MM计算模型，开展了生物相关体系的计算模拟研究。基于组合QM/MM计算和密度泛函理论计算，预测了固氮酶辅酶的结构征及其与N2和CO相互作用的性质。QM/MM计算结果表明，N和O为中心原子的优化辅酶结构均和实验接近，因此，考虑到蛋白质环境效应后，氧原子作为中心配体的可能性不能排除。QM计算预测的氧化还原势、辅酶与底物相互作用性质、及其与相关实验结果的比较， 进一步支持中心O原子存在的可能性。QM计算显示辅酶Fe2和Fe6位为底物的优势吸附位，而QM/MM计算表明只有Fe6作为底物结合位在能量上更有利，且中心原子为O的辅酶活性态相对于氧化过程呈现出相对高的稳定性。目前的研究表明，对于含多金属核的金属酶体系，预测的结构和酶与底物相互作用性质不仅与方法的选择密切相关，蛋白质环境也十分重要，这些结果为进一步的理论计算与模拟研究奠定了基础，有助于揭示固氮酶催化还原分子氮成氨的机理。
结论摘要：
英文主题词Nitrogenase; Biological nitrogen fixation;QM/MM calculations; Structure of FeMoco
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期刊论文
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