Computer simulations of enzyme reaction mechanisms: Simulation of protein spectra

Authored book


Publication Details

Author(s): Beierlein F, Clark T
Publication year: 2004
Pages range: 245-259


Abstract


Enzymes play a key role in modern pharmaceutical research because they represent targets for the design of new drugs. In addition to the classical approach of inhibiting an enzyme by blocking its binding site with an inhibitor, the level of gene expression is now moving into the focus of interest. An important system for the investigation of mechanisms of transcriptional control is the Tet repressor/tet operator (TetR/tetO) system. We employ a combined classical/quantum mechanical approach to model the structure and the spectroscopic properties of the TetR-tetracycline complex. As our methods are based on semiempirical molecular orbital theory, we have also developed a parallel pseudodiagonalization technique for the major computational step in such calculations. The parallel pseudodiagonalizer gives acceptable performance for up to about eight processors.



FAU Authors / FAU Editors

Beierlein, Frank Dr.
Computer-Chemie-Centrum
Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum


How to cite

APA:
Beierlein, F., & Clark, T. (2004). Computer simulations of enzyme reaction mechanisms: Simulation of protein spectra.

MLA:
Beierlein, Frank, and Timothy Clark. Computer simulations of enzyme reaction mechanisms: Simulation of protein spectra. 2004.

BibTeX: 

Last updated on 2018-08-08 at 05:08