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Virtual screening of cocrystal formers for CL-20
Alternative TitleCL-20共晶合成子的虚拟筛选
Zhou JH(周俊红)1; Chen MB(陈敏伯)1; Chen WM(陈维明)1; Shi LW(史良伟)1; Zhang CY(张朝阳)1; Li HZ(李洪珍)1
2014
Source PublicationJ. Mol. Struct.
Volume1072Pages:179-186
AbstractAccording to the structure characteristics of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20) and the kinetic mechanism of the cocrystal formation, the method of virtual screening CL-20 cocrystal formers by the criterion of the strongest intermolecular site pairing energy (ISPE) was proposed. In this method the strongest ISPE was thought to determine the first step of the cocrystal formation. The prediction results for four sets of common drug molecule cocrystals by this method were compared with those by the total ISPE method from the reference (Musumeci et al., 2011), and the experimental results. This method was then applied to virtually screen the CL-20 cocrystal formers, and the prediction results were compared with the experimental results. (C) 2014 Elsevier B.V. All rights reserved.
Subject Area计算机化学
DOI10.1016/j.molstruc.2014.04.092
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Indexed BySCI
Language英语
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Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sioc.ac.cn/handle/331003/38923
Collection计算机化学与化学信息学研究室
Affiliation1.中科院上海有机化学研究所
2.中国工程物理研究院化学材料研究所
Recommended Citation
GB/T 7714
Zhou JH,Chen MB,Chen WM,et al. Virtual screening of cocrystal formers for CL-20[J]. J. Mol. Struct.,2014,1072:179-186.
APA 周俊红,陈敏伯,陈维明,史良伟,张朝阳,&李洪珍.(2014).Virtual screening of cocrystal formers for CL-20.J. Mol. Struct.,1072,179-186.
MLA 周俊红,et al."Virtual screening of cocrystal formers for CL-20".J. Mol. Struct. 1072(2014):179-186.
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