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学科主题: 计算机化学
题名: Virtual screening of cocrystal formers for CL-20
其他题名: CL-20共晶合成子的虚拟筛选
作者: 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
刊名: J. Mol. Struct.
发表日期: 2014
DOI: 10.1016/j.molstruc.2014.04.092
卷: 1072, 页:179-186
收录类别: SCI
英文摘要: According 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.
语种: 英语
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内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/38923
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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作者单位: 1.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:
Zhou JH,Chen MB,Chen WM,et al. Virtual screening of cocrystal formers for CL-20[J]. J. Mol. Struct.,2014,1072:179-186.
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