📅 17 March 2026
DOI: 10.26877/asset.v8i2.2757
Analysis for Non-covalent Bonds in Protein Structures Using the DV-Xα Method
Advance Sustainable Science, Engineering and Technology (ASSET)
Universitas Persatuan Guru Republik Indonesia Semarang
📄 Abstract
Halogen atoms are increasingly recognized for their ability to form non-covalent halogen bonds in protein–ligand complexesy. To systematically evaluate these interactions, we employed the DV-Xα method to calculate bond overlap populations (BOPs) in protein structures containing halogenated ligands. Using the Protein Data Bank, we identified thousands of entries with fluorine, chlorine, bromine, or iodine atoms. Structural coordinates were extracted around the chlorine atoms of the ligand and subjected to ab initio calculations under multiple truncation schemes. The findings highlight the utility of DV-Xα calculations in characterizing weak interactions and provide insights for future computational drug design employing halogen-containing compounds.
🔖 Keywords
#computational chemistry; DV-Xα method; non-covalent bond; molecular orbital calculation
ℹ️ Informasi Publikasi
Tanggal Publikasi
17 March 2026
Volume / Nomor / Tahun
Tahun 2026
📝 HOW TO CITE
Kajiyama, Takeru; Aramaki, Kota; Kanazaki, Kohei; Matsushima, Ayami, "Analysis for Non-covalent Bonds in Protein Structures Using the DV-Xα Method," Advance Sustainable Science, Engineering and Technology (ASSET), Mar. 2026.
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