Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method

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• 作者：Dmitri G. Fedorov ; Kazuo Kitaura
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：January 12, 2012
• 年：2012
• 卷：116
• 期：1
• 页码：704-719
• 全文大小：1261K
• 年卷期：v.116,no.1(January 12, 2012)
• ISSN：1520-5215

文摘

We develop the pair interaction energy decomposition analysis (PIEDA) in solution by combining the fragment molecular orbital (FMO) method with the polarizable continuum model (PCM). The solvent screening of the electrostatic interaction and the desolvation penalty in complex formation are described by this approach from ab initio calculations of fragments and their pairs. The applications to the complex of solvated sodium and chlorine ions, as well as to lysine and aspartic acid, show how the analysis helps reveal the physical picture. The PIEDA/PCM method is also applied to a small protein chignolin (PDB: 1UAO), and the solvent screening of the pair interactions is discussed.