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Article

Spatial decomposition of solvation free energy based on the 3D integral equation theory of molecular liquid: application to miniproteins.

The journal of physical chemistry. B - 20 Jan 2011

Yamazaki Takeshi, Kovalenko Andriy

Abstract excerpt

We propose the method of spatial decomposition analysis (SDA) based on three-dimensional integral equation (3D-IE) theory of molecular liquids to study and decompose the thermodynamics of proteins in solution into atomic level contributions. The 3D-IE theory maps the solvation thermodynamic properties, such as the solvation free energy and solvation entropy, onto the 3D space around the solute, including the...

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PMID: 21166382
DOI: 10.1021/jp1082938

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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