Molecular Modelling to Understand the Mechanisms of Microbial Degradation – Application to Hydrolytic Dehalogenation with Haloalkane Dehalogenases
Damborsky, J., Kuty, M., Nemec, M. and Koca, J.
QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMNETAL SCIENCES - VII: 5-20
F. Chen and G. Schuurmann (Eds.)
SETAC Press, Pensacola
Detailed study of the basic principles of biodegradation reactions is desirable for the construction of mechanism-based quantitative structure-biodegradability relationships (QSBRs) models. The description of biodegradation reactions at the fundamental level will also aid in providing a better understanding of the evolution of degrading capabilities of microorganisms and stimulate efforts aimed at designing genetically modified organisms for decomposition of recalcitrant xenobiotic compounds. In this contribution the utility of different molecular modelling tools for study of microbial biotransformation process at a molecular level are discussed. Presented are the results from homology modelling, docking experiments, quantum mechanical calculations of reaction pathways and calculation of molecular interaction fields for hydrolytic dehalogenation process.