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要可靠计算在水溶液中的蛋白质分子的电子结构,需要构造水溶液分子对蛋白质分子电子结构的等效势.赖氨酸属于亲水的氨基酸,在中性水溶液中带正电荷(Lys+).通过基于密度泛函理论的第一性原理、全电子、从头计算,构造了水溶液分子对赖氨酸(Lys+)电子结构的等效势.首先用“自由团簇计算法”计算了一个含赖氨酸和水分子系统的电子结构,通过调节水分子的空间位置,求得能量最低的赖氨酸与水分子的相对空间构型.然后以此空间构型为基础,用“团簇埋入自洽计算法”计算赖氨酸在以水分子为外势条件下的电子结构.最后再用“团簇埋入自洽计算法”计算赖氨酸在用偶极子代替水分子时的电子结构,调节偶极子的极矩和位置,使得以偶极子为外势和以水分子为外势的赖氨酸的电子结构尽量接近,即得到了用偶极子势模拟的水溶液分子对赖氨酸(Lys+)的等效势.计算结果显示,水溶液分子对赖氨酸电子结构的主要影响是使各能级整体上移了约0.5032eV,并使Fermi面上的能隙增大了89%.简单的偶极子势可以模拟水溶液分子对赖氨酸电子结构的影响.
To reliably calculate the electronic structure of protein molecules in aqueous solution, it is necessary to construct the equivalent potential of the electronic structure of the aqueous solution molecules, which are hydrophilic amino acids with a positive charge (Lys +) in a neutral aqueous solution. The first-principles of density functional theory, all-electron, ab initio calculation, construct the equivalent potential of the Lys + electron structure of aqueous solution molecules.Firstly, using the “free cluster calculation method” And the electronic structure of the water molecule system, the relative spatial configuration of lysine and water molecules with the lowest energy can be obtained by adjusting the spatial position of water molecules. Then based on this spatial configuration, Calculation method “to calculate the electronic structure of lysine in water molecules as the external conditions.Finally use” self-consistent cluster calculation method "to calculate the electron structure of lysine in the dipole instead of water molecules, Adjust the dipole moment and position so that the electronic structure of the lysine with the dipole as the external potential and the water molecule as the external potential as close as possible to obtain a dipole potential analog aqueous solution of lysine The equivalent potential of acid (Lys +). The calculated results show that the main effect of aqueous solution on the electronic structure of lysine is that the energy levels are shifted up by about 0.5032eV as a whole and the energy gap in Fermi surface is increased by 89% .The simple dipole potential can be simulated Effect of Aqueous Solution on Electronic Structure of Lysine.