An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

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• 作者：Naoya Asada ; Dmitri G. Fedorov ; Kazuo Kitaura ; Isao Nakanishi ; Kenneth M. Merz ; Jr.
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2012
• 出版时间：September 20, 2012
• 年：2012
• 卷：3
• 期：18
• 页码：2604-2610
• 全文大小：528K
• 年卷期：v.3,no.18(September 20, 2012)
• ISSN：1948-7185

文摘

We propose an approach based on the overlapping multicenter ONIOM to evaluate intermolecular interaction energies in large systems and demonstrate its accuracy on several representative systems in the complete basis set limit at the MP2 and CCSD(T) level of theory. In the application to the intermolecular interaction energy between insulin dimer and 4鈥?hydroxyacetanilide at the MP2/CBS level, we use the fragment molecular orbital method for the calculation of the entire complex assigned to the lowest layer in three-layer ONIOM. The developed method is shown to be efficient and accurate in the evaluation of the protein鈥搇igand interaction energies.

Keywords:

ONIOM; FMO; multicenter; CBS; CCSD(T); protein鈭抣igand; molecular interaction