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Updated: May 13, 2025

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Three-Dimensional CH/π and CH/N Interactions from Quantum-Mechanical and Database Analyses
Daichi Hayakawa1, Hiroaki Gouda1
1Division of Biophysical Chemistry, Department of Pharmaceutical Sciences, Graduate School of Pharmacy, Showa University, 1-5-8, Hatanodai, Shinagawa-ku, Tokyo, 142-8555, Japan.
None:
Quantum mechanical (QM)-level molecular interaction fields (MIFs) are three-dimensional potential maps that describe the intermolecular interactions surrounding a target molecule, derived through QM calculations. This study employs QM-level MIFs (MIFs(QM)) and analyses of the Cambridge Structural Database (CSD) to uncover the three-dimensional characteristics of CH/π and CH/N interactions in typical nitrogen-containing heterocyclic compounds. Our findings confirm the reliability and applicability of MIF(QM) calculations for analyzing CH/π and CH/N interactions. Additionally, we propose approximation functions of MIFs(QM) and demonstrate that the resulting MIFs(func) are effective for studying CH/π and CH/N interactions in protein/ligand systems.
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