Electron density from the fragment molecular orbital method combined with density-functional tight-binding
Electron density from the fragment molecular orbital method combined with density-functional tight-binding
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DOI：
10.1016/j.cplett.2021.138900
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发表时间：
2021-07-30
影响因子：
2.8
通讯作者：
Fedorov, Dmitri G.
中科院分区：
文献类型：
--
作者：
Fedorov, Dmitri G.
开发了一种电子密度计算方法，用于具有周期性边界条件的碎片分子轨道方法的密度泛函紧束缚公式。研究了分子系统中结合对电子密度的影响，包括水簇、十丙氨酸的 α 螺旋和蛋白质-配体复合物，揭示了极化和电荷转移的影响。特别是详细阐明了伴随氢键形成的密度变化。
A method for electron density calculations is developed for the density-functional tight-binding formulation of the fragment molecular orbital method with periodic boundary conditions. The effects of binding in molecular systems on the electron density are studied on water clusters, an alpha-helix of deka-alanine, and a protein-ligand complex revealing the effect of the polarization and charge transfer. In particular, density changes accompanying the formation of hydrogen bonds are elucidated in detail.