An intuitive computational method for studying electrostatic interactions of functional groups within difunctional molecules: A case of glycine

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-09-25 DOI:10.1016/j.comptc.2025.115500

Tianlong Li , Muhammad Umar Majeed , Khalil Hassnain , Wenkang Sun , Yuzhu Liu

引用次数: 0

Abstract

Research aimed at elucidating the interactions between functional groups within molecules have confronted challenges. This study introduces an innovative computational method to investigate the subtle electrostatic interactions between functional groups within molecules, using glycine as a model system. By combining quantum chemical calculations with molecular dynamics simulations, the present study provides a semi-quantitative approach to assess the impact of internal interactions on molecular properties while conserving computational resources. By comparing with mainstream approaches, the advantages and limitations of this method are elucidated. The results demonstrate that, the internal interactions significantly influence glycine's stability and reactivity, with findings suggesting that this method can be extended to other difunctional molecules.

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研究双功能分子中官能团静电相互作用的一种直观计算方法：以甘氨酸为例

旨在阐明分子内官能团之间相互作用的研究面临着挑战。本研究引入了一种创新的计算方法，以甘氨酸为模型系统，研究分子内官能团之间微妙的静电相互作用。通过将量子化学计算与分子动力学模拟相结合，本研究提供了一种半定量的方法来评估内部相互作用对分子性质的影响，同时节省了计算资源。通过与主流方法的比较，阐述了该方法的优点和局限性。结果表明，内部相互作用显著影响甘氨酸的稳定性和反应性，这表明该方法可以推广到其他双功能分子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.