10:15 AM - 10:30 AM
[5a-A502-6] Theoretical study on Calmodulin binding with Ca(II) and Eu(III) ions
Keywords:Calmodulin, Molecular Dynamics Simulations, Fragment Molecular Orbital Calculations
Camodulin (CaM) is a Ca(II)-binding protein consisting of 148 amino acid residues, and the number of binding sites is 4. Other heavy metal ions could bind with CaM, leading a denature. The experimental data have been available for the Eu-CaM (with Eu(III)). In this presentation, we will present the computational investigations based on the calculations both of molecular dynamics (MD) and of fragment molecular orbital (FMO).