School of Chemistry, University of Manchester, Oxford Road, Manchester M139PL, UK.
J Mol Graph Model. 2010 Nov;29(3):321-5. doi: 10.1016/j.jmgm.2010.07.004. Epub 2010 Jul 21.
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.
采用密度泛函理论（DFT-D）方法计算了 21 种岩藻糖和葡萄糖与甲苯、3-甲基吲哚或对羟基甲苯二元复合物的结构和相互作用能，以此来判断 GLYCAM06 和 MM3 力场以及 PM3-D分子轨道方法用于模拟碳水化合物-芳烃相互作用的准确性。通过与少量代表性配合物的高精度 CCSD(T)计算结果进行比较，证实了 DFT-D 方法的准确性。结果表明，正确描述分子间色散相互作用是至关重要的。PM3-D方法和 GYLCAM06 力场得到的相互作用能与 DFT-D 值相差在 1 kcal mol⁻¹ 以内，而 MM3 力场得到的相互作用能则相差超过 2 kcal mol⁻¹。
