Simulation-based Data Mining Solution to the Structure of Water Surrounding Proteins
Hieu Chi Dam, Tu Bao Ho and Ayumu Sugiyama
What is structure of water surrounding proteins remains as one of fundamental unsolved problems of science. Methods in chemical physics only provide qualitative description of that structure and thus the collective phenomena of a huge number of water molecules in a solution still remain a mystery. To solve this problem, we introduce a simulation-based data mining approach to quantitatively model the structure of water surrounding a protein as clusters of water molecules having similar moving behavior. We present and explain how the advances of AI technique can potentially solve this challenging data-intensive problem.