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In silico Rational Engineering of Novel Enzymes (IRENE)
Start date: 01 Apr 2009, End date: 31 Mar 2012 PROJECT  FINISHED 

"IRENE project aims at overcoming existing bottlenecks for a broader diffusion of biocatalysis and at accelerating the sustainable innovation of chemical industry by developing computational methods and strategies that will enable to rationally design and produce the next generation of biocatalysts for industrial applications. The consortium is funded on the combination of robust multidisciplinary expertise from EU, Russia and Uzbekistan. Due to the interaction between theoretical groups and experimentalists all computational tools used in this project will be validated by experiments. Failures and successes will be used for methods’ evaluation and tuning, in an iterative process that will lead to new methods but also to the definition of practical guidelines, for any specific enzyme design issue. The convergence of different expertise will face 4 main tasks: 1) fast rational design of efficient biocatalysts; 2) fast and efficient in silico screening of available enzymes/mutants to exploit catalytic potential of existing biocatalyst and providing quantitative parameters describing enzyme’s efficiency; 3) fast substrate-screening and rational substrate engineering; 4) understanding molecular basis of biocatalyst’ action and properties. IRENE will pursue these objectives by taking advantage of computational strategies used in different disciplines and integrate them in an unified concept for studying enzyme catalysis. The four main families of computational methods, Quantum Mechanics, Molecular Mechanics, Quantitative Structure Activity Relationships and Bioinformatics, will used in an integrated approach. The project will have three major design subjects: 1) introduction of new activities in specific enzyme scaffolds (reaction promiscuity); 2) improvement of catalytic activity towards specific targets (substrate promiscuity); 3) the redesign of enantioselectivity. For each subject the work will focus on different specific enzymatic activities of industrial relevance."
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