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All Journal Advance Sustainable Science, Engineering and Technology (ASSET)
Matsushima, Ayami
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Chemistry Computer Science & IT Control & Systems Engineering Electrical & Electronics Engineering Industrial & Manufacturing Engineering

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Analysis for Non-covalent Bonds in Protein Structures Using the DV-Xα Method Kajiyama, Takeru; Aramaki, Kota; Kanazaki, Kohei; Matsushima, Ayami
Advance Sustainable Science Engineering and Technology Vol. 8 No. 2 (2026): February-April
Publisher : Science and Technology Research Centre Universitas PGRI Semarang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26877/asset.v8i2.2757

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.
Co-Authors Aramaki, Kota Kajiyama, Takeru Kanazaki, Kohei