کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395090 1505651 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Evaluation of molecular radial distribution function and solvent-excluded volume with the numerical integration of the union of spheres
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Evaluation of molecular radial distribution function and solvent-excluded volume with the numerical integration of the union of spheres
چکیده انگلیسی
►The volume of the union of spheres was calculated by means of the numerical integration. ► Our code fills a whole molecular domain with a large number of tiny tetrahedra. ► The corrected RDFs especially in the bulk region were converged to unity. ► The solvent-exclude volume was also calculated with our method.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 974, Issues 1–3, 1 November 2011, Pages 26-30
نویسندگان
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