Virtual screening of cocrystal formers for CL-20

CORC > 上海有机化学研究所 > 中国科学院上海有机化学研究所 > 计算机化学与化学信息学研究室

	Virtual screening of cocrystal formers for CL-20
	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.
	2014
卷号	1072 页码:179-186
其他题名	CL-20共晶合成子的虚拟筛选
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.
学科主题	计算机化学
收录类别	SCI
原文出处	http://dx.doi.org/10.1016/j.molstruc.2014.04.092
语种	英语
内容类型	期刊论文
源URL	[http://ir.sioc.ac.cn/handle/331003/38923]
专题	上海有机化学研究所_计算机化学与化学信息学研究室
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
推荐引用方式 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.