论文标题
从头开始评估环糊精药物包容络合物的络合能
Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes
论文作者
论文摘要
我们检查了范德华力结合的分子封装的交换相关功能的可靠性，并将其预测与扩散的蒙特卡洛法的预测进行了比较。我们确定了D3分散力校正的功能，并在长期相互作用中包括足够的精确交换比例可以相对可靠地估计结合强度。我们的发现与先前关于Argon Dimer的AB INTIO研究一致。但是，我们发现，即使这些功能也可能无法区分不同构象之间的能量差异。
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3 dispersion force correction and including sufficient proportion of exact-exchange in long-ranged interaction can comparatively reliably estimate the binding strength. Our finding agrees with a previous ab initio study on argon dimer. However we found that even such functionals may not be able to distinguish the energy differences among different conformations.
