2017 Fall Meeting

Presentation information

Oral presentation

IV. Nuclear Fuel Cycle and Nuclear Materials » 404-2 Nuclear Chemistry, Radiochemistry, Analytical Chemistry, Chemistry of Actinide Elements

[3K03-08] Nuclide Analysis 1

Fri. Sep 15, 2017 10:20 AM - 12:00 PM Room K (N301 - N Block)

Chair:Masanobu Nogami (Kindai Univ.)

10:35 AM - 10:50 AM

[3K04] Computational study on the interaction between Eu(III) and calmodulin

*Satoru Tsushima1,4, Yuji Mochizuki2, Yuto Komeiji3, Koichiro Takao1 (1. Tokyo Institute of Technology, 2. Rikkyo University, 3. AIST, 4. Helmholtz-Zentrum Dresden-Rossendorf)

Keywords:Fragment molecular orbital method

Molecular modelling of actinide interaction with large biomolecules by quantum chemical
calculations is restricted by request for huge computational resources. We challenged this problem by applying Fragment Molecular Orbital (FMO) method. Here, interaction of Eu3+ with Ca-binding protein calmodulin was studied.