کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1405039 1501745 2014 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Virtual screening of cocrystal formers for CL-20
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Virtual screening of cocrystal formers for CL-20
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1072, 25 August 2014, Pages 179-186
نویسندگان
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