Analysis of Solute鈥揝olvent Interactions in the Fragment Molecular Orbital Method Interfaced with Effective Fragment Potentials: Theory and Application to a Solvated Griffithsin鈥揅arbohydrate Complex

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• 作者：Takeshi Nagata ; Dmitri G. Fedorov ; Toshihiko Sawada ; Kazuo Kitaura
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：September 13, 2012
• 年：2012
• 卷：116
• 期：36
• 页码：9088-9099
• 全文大小：409K
• 年卷期：v.116,no.36(September 13, 2012)
• ISSN：1520-5215

文摘

Based on the proposed new expression of the polarization energy for the fragment molecular orbital (FMO) method interfaced with effective fragment potentials (EFPs), we develop an analysis of the solute(FMO)鈥搒olvent(EFP) interactions by defining individual fragment contributions for both solute and solvent. The obtained components are compared to all-electron calculations where water is treated as FMO fragments in the pair interaction energy decomposition analysis. The new energy expression is shown to be accurate, and the developed energy analysis is applied to the solvated griffithsin鈥揷arbohydrate complex. The details of the ligand recognition are revealed in the context with their interplay with the solvent effects. Tyr residue fragments are shown to reduce the desolvation penalty for Asp, which strongly binds the ligand.