Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems
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DOI：
10.1002/cphc.201402379
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发表时间：
2014-10-20
期刊：
影响因子：
2.9
通讯作者：
Soderhjelm, Par
中科院分区：
文献类型：
--
作者：
Andrejic, Milica;Ryde, Ulf;Soderhjelm, Par
我们发展了一种在局域耦合簇单重、二重和微扰三重水平上计算大体系（如主-客体甚至蛋白质-配体体系）相互作用能的方法，并外推到完全基组的极限。该方法是基于极化多极相互作用与超分子对分子分馏方法，它结合了成对的量子力学评估的短程相互作用与极化多极处理的多体效应。作为SAMPL 4盲法挑战的一部分，该方法针对与八酸主体结合的九个客体分子（总共198-207个原子）进行测试。从试验计算中，发现该方法的准确性为10 kJ mol（-1）或更好。与色散校正的密度泛函理论的比较表明，后者低估了这种类型的系统，这导致在配体的排名的差异的色散贡献。
We have developed a method to calculate interaction energies of large systems (such as host-guest or even protein-ligand systems) at the local coupled-cluster with singles, doubles, and perturbative triples level, and with extrapolation to the limit of a complete basis set. The method is based on the polarizable multipole interactions with supermolecular pairs molecular fractionation approach, which combines a pairwise quantum-mechanical evaluation of the short-range interactions with a polarizable multipole treatment of many-body effects. The method is tested for nine guest molecules binding to an octa-acid host (in total 198-207 atoms), as part of the SAMPL4 blind challenge. From the test calculations, the accuracy of the approach is found to be 10 kJ mol(-1) or better. Comparison with dispersion-corrected density functional theory reveals that the latter underestimates the dispersion contribution for this type of system, which leads to a difference in the ranking of the ligands.