Water Molecules in a Protein Cavity Detected by a Statistical-Mechanical Theory

摘要

Water molecules confined inside cavities in a protein are of great importance in understanding the structure,stability,and functions of the biomolecule.Considerable efforts have been devoted to observe such water molecules by experiments,but it is still a nontrivial task.It is virtually impossible to "find" water molecules in a protein cavity by the ordinary molecular simulation because they are most likely trapped in the biomolecule through a process of large conformational fluctuation or "folding".The simulation of such water molecules is as difficult as the protein folding itself.The three-dimensional reference interaction site model (3D-RISM) theory employed in the present study is a recently developed statistical-mechanical theory of molecular solutions.