Electronic Similarity among Protein-Ligand Complexes: Development of the          Interaction-Energy Projection Method

Manabu SUGIMOTO; Takafumi INOUE

doi:10.2477/jccj.2016-0061

Letters (Selected Paper)

Electronic Similarity among Protein-Ligand Complexes: Development of the Interaction-Energy Projection Method

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Keywords: Electronic similarity, Protein-ligand docking, Fragment molecular orbital method, Inter-fragment interaction energy, Estrogen receptor, Interaction energy projection method

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2016 Volume 15 Issue 6 Pages 238-240

DOI https://doi.org/10.2477/jccj.2016-0061

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Abstract

A numerical model, called the interaction energy projection method (IEPM), is suggested to evaluate electronic similarity among protein-ligand complexes. Herein we apply the method by referring to the "inter-fragment interaction energy (IFIE)," calculated using the fragment molecular orbital (FMO) method, in two human estrogen receptor complexes.

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