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Updated: Jul 22, 2026

In Situ Characterization of Hydrated Proteins in Water by SALVI and ToF-SIMS
Published on: February 15, 2016
Water molecules in a protein cavity detected by a statistical-mechanical theory
Takashi Imai1, Ryusuke Hiraoka, Andriy Kovalenko
1Department of Bioscience and Bioinformatics, Ritsumeikan University, Kusatsu, Shiga 525-8577, Japan.
Abstract:
Four water molecules confined in a small cavity of hen egg-white lysozyme were detected by means of the three-dimensional (3D) RISM theory, a statistical-mechanical theory of molecular solutions. This is the first theoretical realization of confined molecules in a protein without making nonsense tricks, such as placing the molecules in the space a priori. Possible impacts which the result may have on biochemistry and biophysics, including the molecular recognition, enzymatic reactions, etc., are discussed.
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