| 紧束缚模型方法及其在DNA分子中的应用 |
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| 引用本文： | 崔鹏,张冬菊,刘永军,苑世领,李柏青,高军,刘成卜.紧束缚模型方法及其在DNA分子中的应用[J].中国科学:化学,2011(4):748-755. |
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| 作者姓名： | 崔鹏 张冬菊 刘永军 苑世领 李柏青 高军 刘成卜 |
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| 作者单位： | 山东大学化学与化工学院; |
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| 基金项目： | 国家自然科学基金(20873075)资助 |
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| 摘 要： | 近年来,紧束缚模型方法被广泛应用于计算生物大分子体系.本文从第一性原理出发,根据紧束缚近似的思想,推导出生物大分子体系中的单电子运动方程.在此基础上给出了紧束缚模型方法中所涉及参数(在位能和迁移积分)的计算公式,在理论上完善了紧束缚模型方法.我们将所提出的参数化方法应用于理想B型DNA分子,给出了各种序列组合下的在位能和迁移积分.此外,我们还计算了周期性DNA分子poly(A)-poly(T)和poly(G)-poly(C)中空穴在位能和迁移积分随格点间距离的变化,为改进现有的SSH极化子模型提供了新的思路,有助于DNA中电荷输运的极化子机理的研究.
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| 关 键 词： | 紧束缚模型 SSH模型 在位能 迁移积分 极化子 |
Tight-binding model method and its applications in DNA molecules |
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| CUI Peng,ZHANG DongJu,LIU YongJun,YUAN ShiLing,LI BaiQing,GAO Jun & LIU ChengBu School of Chemistry , Chemical Engineering,Sh,ong University,Jinan ,China.Tight-binding model method and its applications in DNA molecules[J].Scientia Sinica Chimica,2011(4):748-755. |
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| Authors: | CUI Peng ZHANG DongJu LIU YongJun YUAN ShiLing LI BaiQing GAO Jun & LIU ChengBu School of Chemistry Chemical Engineering Sh ong University Jinan China |
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| Institution: | CUI Peng,ZHANG DongJu,LIU YongJun,YUAN ShiLing,LI BaiQing,GAO Jun & LIU ChengBu School of Chemistry and Chemical Engineering,Shandong University,Jinan 250100,China |
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| Abstract: | Tight-binding model method is an effective approach to study complicated molecular systems with large sieze.According to the idea of tight-binding approximation,we have derived the single-electron motion equation for biomacromolecule systems and formulas for calculating parameters(on-site energy and transfer integral) in the related tight-binding model.The tight-binding model method has been modified and a parametrization scheme has been proposed.With the scheme,we calculated the parameters used in tight-bi... |
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| Keywords: | tight-binding model SSH model on-site energy transfer integral polaron |
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