Interaction Nature and Computational Methods for Halogen Bonding: A Perspective.,Journal of Chemical Information and Modeling

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Interaction Nature and Computational Methods for Halogen Bonding: A Perspective.
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2020-05-26 , DOI: 10.1021/acs.jcim.0c00032
Zhengdan Zhu _{1,

2} , Zhijian Xu _{1,

2} , Weiliang Zhu _{1,

2,

3}

Affiliation

Halogen bonds are noncovalent interactions that have been widely used in many fields, including drug design, crystal engineering, and material sciences. A clear understanding of the nature of halogen bonding as well as the proper theoretical bonding description, especially the development of efficient and accurate computational chemical methods and their application in complex systems, is of great significance to promote the development of related fields. In this perspective, we reviewed the investigations of the nature of halogen bonding in recent years and discussed the development of quantum mechanical, molecular mechanical, and empirical scoring function methods in properly describing halogen-bonding interactions, as well as their achievements in corresponding areas. An evaluation on the performance of various quantum mechanical and semiempirical quantum mechanical methods in describing halogen bonds was also included, involving the DFT-D4 scheme and the recently reported xTB methods. We hope this perspective may be helpful, from the insights of computational tools and methods, in providing reference and enlightenment for the application of halogen bonds in fields like high-throughput virtual screening and rational drug design.

中文翻译：

卤素键的相互作用性质和计算方法：一个视角。

卤素键是非共价相互作用，已广泛用于许多领域，包括药物设计，晶体工程和材料科学。清楚地理解卤素键的性质以及正确的理论键描述，特别是高效，准确的化学计算方法的发展及其在复杂系统中的应用，对于促进相关领域的发展具有重要意义。从这个角度出发，我们回顾了近年来对卤素键性质的研究，并讨论了量子力学，分子力学和经验评分功能方法在正确描述卤素键相互作用方面的发展及其在相应领域的成就。还包括对各种量子力学和半经验量子力学方法在描述卤素键方面的性能的评估，涉及DFT-D4方案和最近报道的xTB方法。我们希望这种观点从计算工具和方法的洞见中可能会有所帮助，为卤素键在高通量虚拟筛选和合理药物设计等领域的应用提供参考和启发。

更新日期：2020-06-23

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