کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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443782 | 692768 | 2010 | 5 صفحه PDF | دانلود رایگان |
The structures and interaction energies of 21 binary complexes of fucose and glucose with toluene, 3-methylindole or p-hydroxytoluene, evaluated at the DFT-D level, are used to judge the accuracy of the GLYCAM06 and MM3 force fields, and the PM3-D* molecular orbital method for modelling carbohydrate–arene interactions. The accuracy of the DFT-D method is substantiated by comparison with high level CCSD(T) calculations on a small number of representative complexes. It is found that a correct description of the intermolecular dispersive interactions is essential. Both the PM3-D* method and the GYLCAM06 force field yield interaction energies within 1 kcal mol−1 of the DFT-D values, whilst those from the MM3 force field are in error by more than 2 kcal mol−1.
.Figure optionsDownload high-quality image (90 K)Download as PowerPoint slideResearch highlights▶ Carbohydrate-arene interactions are well described by PM3-D* and GLYCAM06. ▶ MM3 is less successful at describing these interactions. ▶ GLYCAM06 is the preferred rapid computational method.
Journal: Journal of Molecular Graphics and Modelling - Volume 29, Issue 3, November 2010, Pages 321–325