Simulation-Based Data Mining Solution to the Structure of Water Surrounding Proteins

It is well known that the three water categories science. Methods in biophysics only provide qualitative have different functions. Individually bound water has multiple description of the structure and thus clarifying contacts that stabilize the protein structure. Hydration the collective phenomena of a huge number water has heterogeneous dynamical behavior, contributing to of water molecules is still beyond intuition protein folding, stability and dynamics, and interacting with in biophysics. We introduce a simulation-based the bulk water. Bulk water is free to move and continuously data mining approach that quantitatively model the exchanges with hydration water, and indirectly influences on structure of water surrounding a protein as clusters the protein [Bizzarri and Cannistraro, 2002], [Halle, 2004]. of water molecules having similar moving behavior. Much effort has been devoted to quantitatively model the The paper presents and explains how the advances relative motion (orientation, rotation and velocity) and dynamical of AI technique can potentially solve this properties of individual water molecules in protein challenging data-intensive problem.