Three-Dimensional CH/π and CH/N Interactions from Quantum-Mechanical and Database Analyses.

IF 5.6 2区化学 Q1 CHEMISTRY, MEDICINAL

Journal of Chemical Information and Modeling Pub Date : 2025-04-14 DOI:10.1021/acs.jcim.5c00124

Daichi Hayakawa,Hiroaki Gouda

引用次数: 0

Abstract

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.

查看原文本刊更多论文

基于量子力学和数据库分析的三维CH/π和CH/N相互作用。

量子力学（QM）级分子相互作用场（MIFs）是通过量子力学计算得出的描述目标分子周围分子间相互作用的三维势图。本研究利用量子力学级分子相互作用场（MIFs(QM)）和对剑桥结构数据库（CSD）的分析，揭示了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，我们还提出了 MIFs(QM) 的近似函数，并证明由此得到的 MIFs(func) 能够有效地研究蛋白质/配体体系中的 CH/π 和 CH/N 相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Chemical Information and Modeling 化学-化学综合

CiteScore

9.80

自引率

10.70%

发文量

529

审稿时长

1.4 months

期刊介绍： The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery. Astute chemists, computer scientists, and information specialists look to this monthly’s insightful research studies, programming innovations, and software reviews to keep current with advances in this integral, multidisciplinary field. As a subscriber you’ll stay abreast of database search systems, use of graph theory in chemical problems, substructure search systems, pattern recognition and clustering, analysis of chemical and physical data, molecular modeling, graphics and natural language interfaces, bibliometric and citation analysis, and synthesis design and reactions databases.