Nanotech 2004 Vol. 1
Nanotech 2004 Vol. 1
Technical Proceedings of the 2004 NSTI Nanotechnology Conference and Trade Show, Volume 1

Bio Nano Computational Methods and Applications Chapter 5

DNA and Estrogen Receptor Interaction Revealed by the Fragment Molecular Orbital Method -Implementation of SCF Convergence-

Authors: T. Watanabe, Y. Inadomi, S. Tanaka and U. Nagashima

Affilation: National Institute of Advanced Industrial and Science and Technology, Japan

Pages: 176 - 179

Keywords: estrogen receptor, DNA binding domain, zinc finger, fragment molecular orbital

The fragment molecular orbital (FMO) method was applied to evaluate the interaction between estrogen response element (ERE) in DNA and DNA binding domain (DBD) of estrogen receptor (ER). In order to calculate the whole electronic state of DNA-ERE and ER-DBD, we developed the SCC-DIIS method and the field scaling method. The SCC-DIIS method is for acceleration of the self-consistent charge (SCC) convergence, and the field scaling method changes the field effect from other fragments for stable convergence. Hybridization of these two methods made it possible to calculate the whole electronic state of DNA-ERE and ER-DBD.

ISBN: 0-9728422-7-6
Pages: 521
Hardcopy: $79.95