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Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice Α-amylase/subtilisin inhibitor
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Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice Α-amylase/subtilisin inhibitor

Elahe K. Astani, Nasser L. Hadipour 和 Chun-Jung Chen
Chemical Physics Letters, 卷.672, 頁碼.80-88
2017
DOI: https://doi.org/10.1016/j.cplett.2017.01.047

摘要

DFT, NBO and QTAIM analyses Dimer interactions Dimeric interface Dipole-dipole and charge-dipole interactions Hydrogen bond RASI Physics and Astronomy (all) Physical and Theoretical Chemistry
Characterization of the dimer interactions at the dimeric interface of the crystal structure of rice α-amylase/subtilisin inhibitor (RASI) were performed using the quantum theory of atoms in molecules (QTAIM) and natural bonding orbital (NBO) analyses at the density-functional theory (DFT) level. The results revealed that Gly27 and Arg151 of chain A are the main residues involved in hydrogen bonds, dipole-dipole, and charge-dipole interactions with Gly64, Ala66, Ala67 and Arg81 of chain B at the dimeric interface. Calcium ion of chain A plays the significant role in the stability of the dimeric structure through a strong charge-charge interaction with Ala66.

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