Molecular interactions investigated with DFT calculations of QTAIM and NBO analyses: An application to dimeric structures of rice α-amylase/subtilisin inhibitor
| Autor: | Chun-Jung Chen, Nasser L. Hadipour, Elahe K. Astani |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Stereochemistry Hydrogen bond Dimer Atoms in molecules Subtilisin General Physics and Astronomy Crystal structure 010402 general chemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Chain (algebraic topology) 0103 physical sciences Physics::Atomic and Molecular Clusters Molecular orbital Physical and Theoretical Chemistry Natural bond orbital |
| Zdroj: | Chemical Physics Letters. 672:80-88 |
| ISSN: | 0009-2614 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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