Hayakawa Daichi, Gouda Hiroaki
Division of Biophysical Chemistry, Department of Pharmaceutical Sciences, Graduate School of Pharmacy, Showa University, 1-5-8, Hatanodai, Shinagawa-ku, Tokyo, 142-8555, Japan.
J Chem Inf Model. 2025 Apr 28;65(8):4116-4127. doi: 10.1021/acs.jcim.5c00124. Epub 2025 Apr 14.
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.
量子力学（QM）水平的分子相互作用场（MIFs）是通过QM计算得出的三维势能图，用于描述目标分子周围的分子间相互作用。本研究采用QM水平的MIFs（MIFs(QM)）并结合剑桥结构数据库（CSD）分析，以揭示典型含氮杂环化合物中CH/π和CH/N相互作用的三维特征。我们的研究结果证实了MIF(QM)计算在分析CH/π和CH/N相互作用方面的可靠性和适用性。此外，我们提出了MIFs(QM)的近似函数，并证明所得的MIFs(func)在研究蛋白质/配体系统中的CH/π和CH/N相互作用时是有效的。
