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Equivalent Potential of Water for Electronic Structure of Asparagine

机译:天冬酰胺电子结构的水当量电位

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The equivalent potential of water for the electronic structure of asparagine(Asn) is constructed by using the first-principles, all-electron, ab initio calculation. The process is composed of three steps. The first step is to determine the geometric structure of Asn+nH(2)O system with a minimum energy. The second step is to calculate the electronic structure of Asn with the potential of water molecules by using the self-consistent cluster-embedding (SCCE) method, based on the result obtained in the first step. The last step is to calculate the electronic structure of Asn with the potential of dipole after replacing water molecules with dipoles. The results show that the major effect of water molecules on Asn' electronic structure be raising the occupied electronic states by 0.034 Ry on average and narrowing energy gap by 0.91%. The effect of water on the electronic structure of Asn can be well simulated by using dipole potential. The obtained equivalent potential can be applied directly to the electronic structure calculation of protein in solution by using the SCCE method.
机译:通过第一性原理,全电子,从头算来构造天冬酰胺(Asn)电子结构的水当量电位。该过程包括三个步骤。第一步是确定具有最小能量的Asn + nH(2)O系统的几何结构。第二步是根据第一步获得的结果,使用自洽簇嵌入(SCCE)方法来计算具有水分子潜力的Asn电子结构。最后一步是用偶极子代替水分子后,用偶极子势计算Asn的电子结构。结果表明,水分子对Asn电子结构的主要影响是平均占据电子态提高0.034 Ry,使能隙缩小0.91%。利用偶极势能可以很好地模拟水对Asn电子结构的影响。通过使用SCCE方法,可以将获得的等效电位直接应用于溶液中蛋白质的电子结构计算。

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