Structure, dynamics and reactions of protein hydration water.
The apparent simplicity of the water molecule belies the wide range of fascinating protein phenomena in which it participates. We review recent computer simulation work on buried, internal water molecules, discussing the thermodynamics of water molecule binding and the participation of water in proton transfer reactions. Surface water molecules are also considered, with emphasis on the modification of average solvent structure on a protein surface, the role of water in the protein dynamical 'glass' transition and a simplified description of the protein motions thereby activated.
Smith
Jeremy C
JC
Computational Molecular Biophysics, Interdisciplinary Center for Scientific Computing (IWR), Im Neuenheimer Feld 368, Universität Heidelberg, 69120 Heidelberg, Germany. jeremy.smith@iwr.uni-heidelberg.de
Merzel
Franci
F
Bondar
Ana-Nicoleta
AN
Tournier
Alexander
A
Fischer
Stefan
S
D003198:Computer Simulation; D008956:Models, Chemical; D009211:Myoglobin / Q000378:metabolism; D011485:Protein Binding / Q000502:physiology; D011506:Proteins / Q000378:metabolism*; D011522:Protons; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry* / Q000378:metabolism*
D009211:Myoglobin; D011506:Proteins; D011522:Protons; D012997:Solvents; D014867:Water