Determination of enzymatic reaction pathways using QM/MM methods

Gérald Monard, Xavier Prat-Resina, Angels González-Lafont, José M. Lluch

Research output: Contribution to journalArticleResearchpeer-review

48 Citations (Scopus)

Abstract

Enzymes are among the most powerful known catalysts. Understanding the functions of these proteins is one of the central goals of contemporary chemistry and biochemistry. But, because these systems are large they are difficult to handle using standard theoretical chemistry tools. In the last 10 years, we have seen the rapid development of so-called QM/MM methods that combined quantum chemistry and molecular mechanics to elucidate the structure and functions of systems with many degrees of freedom, including enzymatic systems. In this article, we review the numerical aspects of QM/MM methods applied to enzymes: The energy definition, the special treatment of the covalent QM/MM frontiers, and the exploration of QM/MM potential energy surface. A special emphasis is made on the use of local self-consistent field and rational function optimization.
Original languageEnglish
Pages (from-to)229-244
JournalInternational Journal of Quantum Chemistry
Volume93
Issue number3
DOIs
Publication statusPublished - 5 Jun 2003

Keywords

  • Enzyme catalysis
  • Geometry optimization
  • QM/MM methods
  • Transition-state search

Fingerprint Dive into the research topics of 'Determination of enzymatic reaction pathways using QM/MM methods'. Together they form a unique fingerprint.

Cite this