Basic concepts in the analysis of binding using the fragment molecular orbital method are discussed at length: polarization, desolvation, and interaction. The components in the pair interaction energy decomposition analysis are introduced, and the analysis is illustrated for a water dimer and a protein–ligand complex.
CITATION STYLE
Fedorov, D. G. (2020). Analyzing Interactions with the Fragment Molecular Orbital Method. In Methods in Molecular Biology (Vol. 2114, pp. 49–73). Humana Press Inc. https://doi.org/10.1007/978-1-0716-0282-9_4
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