کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5372988 1504196 2016 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Fast calculation of molecular total energy with ABEEMσπ/MM method - For some series of organic molecules and peptides
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Fast calculation of molecular total energy with ABEEMσπ/MM method - For some series of organic molecules and peptides
چکیده انگلیسی


- ABEEMσπ/MM method can be used to fast and accurately calculate the molecular total energy.
- The energy obtained by ABEEMσπ/MM is in fair agreement with those from MP2/6-311++G(d, p).
- ABEEMσπ charge can represent the anisotropy of the partial atomic charge.

A new ABEEMσπ/MM method for fast calculation of molecular total energy is established by combining ABEEMσπ model with force field representation, where ABEEMσπ is the atom-bond electronegativity equalization model at the σπ level. The calibrated parameters are suitable and transferable. This paper demonstrates that the total molecular energies for series of alcohols, aldehydes, carboxylic acids and peptides calculated by ABEEMσπ/MM method are in fair agreement with those obtained from calculations of ab initio MP2/6-311++G(d, p) method with mean absolute deviation (MAD) being 1.45 kcal/mol and their linear correlation coefficients being 1.0000. Thus it opens good prospects for wide applications to chemical and biological systems.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 472, 15 June 2016, Pages 24-35
نویسندگان
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