Computer Simulations of Enzyme Reaction Mechanisms: Simulation of Protein Spectra

Frank Beierlein () and Timothy Clark ()
Additional contact information
Frank Beierlein: Universität Erlangen-Nürnberg, Computer-Chemie-Centrum
Timothy Clark: Universität Erlangen-Nürnberg, Computer-Chemie-Centrum

A chapter in High Performance Computing in Science and Engineering, Munich 2004, 2005, pp 245-259 from Springer

Abstract: 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.

Keywords: molecular dynamics; configuration interaction; AM1; MD/CI; parallelization; pseudodiagonalization; parallel computing (search for similar items in EconPapers)
Date: 2005
References: Add references at CitEc
Citations:

There are no downloads for this item, see the EconPapers FAQ for hints about obtaining it.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26657-0_22

Ordering information: This item can be ordered from
http://www.springer.com/9783540266570

DOI: 10.1007/3-540-26657-7_22

Access Statistics for this chapter

More chapters in Springer Books from Springer
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().