Extraction of dynamical hidden order of water by mining simulation data

2015 Fiscal Year Final Research Report

• Project/Area Number: 24700145
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Intelligent informatics
• Research Institution: Japan Advanced Institute of Science and Technology
• Principal Investigator: DAM Hieu Chi 北陸先端科学技術大学院大学, 知識科学研究科, 准教授 (70397230)
• Project Period (FY): 2012-04-01 – 2016-03-31
• Keywords: データマイニング / 動的振る舞い / 水素結合ネットワーク

Outline of Final Research Achievements

Water molecules with their electrostatic dipole moments and characteristic hydrogen bond network have tight interaction to each other as well as to proteins in solutions. The water molecules are moving under the interactions with the surrounding water molecules and information about the local chemical environment is implicitly included in their dynamical behaviors. By applying data mining techniques to the simulation data of protein solution, we have constructed an analysis system for analyzing the dynamical behavior of water molecules for extracting the hidden dynamical structure of protein solution.

Free Research Field

計算物理学