کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5372988 | 1504196 | 2016 | 12 صفحه PDF | دانلود رایگان |

- ABEEMÏÏ/MM method can be used to fast and accurately calculate the molecular total energy.
- The energy obtained by ABEEMÏÏ/MM is in fair agreement with those from MP2/6-311++G(d, p).
- ABEEMÏÏ charge can represent the anisotropy of the partial atomic charge.
A new ABEEMÏÏ/MM method for fast calculation of molecular total energy is established by combining ABEEMÏÏ model with force field representation, where ABEEMÏÏ is the atom-bond electronegativity equalization model at the ÏÏ 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 ABEEMÏÏ/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 1.45Â 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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Journal: Chemical Physics - Volume 472, 15 June 2016, Pages 24-35