Determination of the electronic structure of proteins by quantum mechanics for discovery of new biological function

通过量子力学测定蛋白质的电子结构以发现新的生物功能

• 批准号: 20550146
• 负责人: PICHIERRI Fabio
• 金额: $ 3.24万
• 依托单位: Tohoku University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2008
• 资助国家: 日本
• 起止时间: 2008 至 2010
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20550146/
• 关键词: 生体関連高分子化学; 量子生物化学; 計算化学; タンパク質; 量子力学; 電子構造

With the aid of quantum mechanical calculations, we have explored the electronic structure of several proteins and obtained new insights about its relation with biological function. Membrane proteins such as the Kcsa potassium channel, the chloride channel, and the light-harvesting LH2 complex are characterized by very large dipole moments (500～1000 Debye). This means that the protein inside the membrane is strongly polarized. This polarization of charge is connected to biological function. For example, strong polarization may be useful to maintain constant the flux of ions through the membrane. Furthermore, the large dipole moment of these proteins is important on helpin smaller proteins like charybdotoxin to adopt the correct orientation when they interact with membrane proteins. Finally, the sulfilimine bond, a new type of chemical bonding inside proteins (collagen IV) has been investigated and its properties have been revealed using quantum mechanical calculations.

借助量子力学计算，我们探索了几种蛋白质的电子结构，并对其与生物功能的关系有了新的认识。膜蛋白如Kcsa钾离子通道、氯离子通道和集光LH2复合物具有非常大的偶极矩（500~1000德拜）。这意味着膜内的蛋白质是强烈极化的。这种电荷的极化与生物功能有关。例如，强极化可能有助于保持离子通过膜的通量恒定。此外，这些蛋白质的大偶极矩对于帮助像charybdotoxin这样的小蛋白质在与膜蛋白相互作用时采取正确的方向是很重要的。最后，利用量子力学计算揭示了蛋白质（胶原IV）内部的一种新型化学键——亚砜亚胺键的性质。

项目成果

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What is the relationship between electronic structure and protein dynamics?

电子结构和蛋白质动力学之间有什么关系？

• 发表时间: 2009
• 作者: PICHIERRI;Fabio
• 通讯作者: Fabio

The Electronic Structure of Knotted Peptides

打结肽的电子结构

• 发表时间: 2008
• 作者: PICHIERRI;Fabio;西本右子;PICHIERRI Fabio
• 通讯作者: PICHIERRI Fabio

Ion channels' macrodipoles and their function

离子通道的巨偶极子及其功能

• 发表时间: 2010
• 作者: PICHIERRI;Fabio
• 通讯作者: Fabio

Electronic structure of the potassium channel protein

钾通道蛋白的电子结构

• 发表时间: 2009
• 作者: PICHIERRI;Fabio;担当箇所は単著(西本);PICHIERRI Fabio
• 通讯作者: PICHIERRI Fabio