Water molecules in a protein cavity detected by a statistical-mechanical theory

J Am Chem Soc. 2005 Nov 9;127(44):15334-5. doi: 10.1021/ja054434b.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Binding Sites
  • Chickens
  • Models, Theoretical*
  • Muramidase / chemistry
  • Protein Folding
  • Proteins / chemistry*
  • Water / analysis
  • Water / chemistry*

Substances

  • Proteins
  • Water
  • hen egg lysozyme
  • Muramidase