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Interaction Nature and Computational Methods for Halogen Bonding: A Perspective

文献类型：期刊论文

作者Zhu, Zhengdan1,2; Xu, Zhijian1,2; Zhu, Weiliang1,2,3
刊名JOURNAL OF CHEMICAL INFORMATION AND MODELING
出版日期2020-06-22
卷号60期号:6页码:2683-2696
ISSN号1549-9596
DOI10.1021/acs.jcim.0c00032
通讯作者Xu, Zhijian(zjxu@simm.ac.cn) ; Zhu, Weiliang(wlzhu@simm.ac.cn)
英文摘要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.
WOS关键词DENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER COMPLEXES ; NONCOVALENT INTERACTIONS ; FORCE-FIELD ; SIGMA-HOLE ; SCORING FUNCTION ; CONTAINING MOLECULES ; NDDO APPROXIMATIONS ; BONDED COMPLEXES ; CATION-CATION
资助项目National Key Research and Development Program of China[2017YFB0202601] ; National Key Research and Development Program of China[2016YFA0502301] ; National Natural Science Foundation of China[31870717]
WOS研究方向Pharmacology & Pharmacy ; Chemistry ; Computer Science
语种英语
WOS记录号WOS:000543717300008
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/291875]  
专题中国科学院上海药物研究所
通讯作者Xu, Zhijian; Zhu, Weiliang
作者单位1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, CAS Key Lab Receptor Res, Shanghai 201203, Peoples R China
3.Pilot Natl Lab Marine Sci & Technol Qingdao, Open Studio Druggabil Res Marine Nat Prod, Qingdao 266237, Peoples R China
推荐引用方式
GB/T 7714		 Zhu, Zhengdan,Xu, Zhijian,Zhu, Weiliang. Interaction Nature and Computational Methods for Halogen Bonding: A Perspective[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING,2020,60(6):2683-2696.
APA Zhu, Zhengdan,Xu, Zhijian,&Zhu, Weiliang.(2020).Interaction Nature and Computational Methods for Halogen Bonding: A Perspective.JOURNAL OF CHEMICAL INFORMATION AND MODELING,60(6),2683-2696.
MLA Zhu, Zhengdan,et al."Interaction Nature and Computational Methods for Halogen Bonding: A Perspective".JOURNAL OF CHEMICAL INFORMATION AND MODELING 60.6(2020):2683-2696.

入库方式： OAI收割

来源：上海药物研究所

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