[18p-Z21-1~14] 12.6 Nanobiotechnology

[18p-Z21-13] Time series analyses of protein-ligand interaction by tensor decomposition method

〇Ryo Hatada¹, Toshiaki Fujita¹, Koji Okuwaki¹, Kaori Fukuzawa^2,3, Yuto Komeiji⁴, Shigenori Tanaka⁵, Yuji Mochizuki^1,3 (1.Rikkyo Univ., 2.Hoshi Univ., 3.Univ. Tokyo., 4.AIST., 5.Kobe Univ.)

Keywords:Fragment molecular orbital method (FMO), Molecular dynamics simulation (MD), Tensor decomposition

The effect of structural fluctuations on interactions between several ligands and estrogen receptors was analyzed by a combination of MD simulations and FMO calculations. We also applied the tensor decomposition method to an amount of FMO results and then extracted the important information. Details of analysis methods and corresponding results will be reported on the day of the presentation.