构造水溶液对苯丙氨酸电子结构的等效势

要精确计算水溶液中蛋白质分子的电子结构,必须将水对蛋白质电子结构的影响考虑进去.现利用第一性原理、全电子计算、从头计算,构造水溶液对苯丙氨酸(Phe)电子结构的等效势,这个等效势是由偶极子来模拟的,简单易用,可以方便地添加到蛋白质电子结构的第一性原理计算中.结果显示,由于水的存在,苯丙氨酸费米面附近八个能级平均上升约0.037 9 Ry,而这种水溶液对苯丙氨酸电子结构的影响可以很好地被我们所构建的偶极子势模拟.

Construction of the Equivalent Potential of Water on the Electronic Structure of Phenylalanine

It is necessary to take the effect of water on the electronic structure of proteins into consideration to calculate the electronic structure of proteins more reliably. The first-principles, all-electron, ab initio calculations have been performed to construct equivalent potential of water on the electronic structure of phenylalanine （Phe）. The equivalent potential must be simple and convenient. The results show that the major effect of water on the electronic structure of Phe is to raise the eigenvalues of eight orbitals under HOMO by about 0.037 9 Ry on average, and the effect of water on the electronic structure of Phe can be well simulated by dipole potential.