IRENE – In silico rational engineering of novel enzymes

IRENE wants to converge different expertise for developing computational methods and strategies in order to rationally design and produce the next generation of efficient biocatalysts for industrial applications. The aim of this project is to develop rational enzyme design methods based on molecular (in-silico) modelling in order to produce a next generation of highly efficient biocatalysts with an expanded range of substrates, improved enantio selectivity and enhanced catalytic activity for industrially important conversions.

IRENE, financially supported by the European Commission and the Russian Federal Agency for Science and Innovation (FASI), is developing computational methods and strategies, which are applied to rationally design and produce efficient biocatalysts for industrial applications.

The consortium gathers a multidisciplinary group of European, Russian and Uzbek scientists with complementary expertise, covering all the major aspects of this ‘front line’ research in a novel field of biocatalysis. Thanks to the interaction between theoretical groups and experimentalists all com-putational tools used in this project are validated by experiments.

The project has three major design subjects:

  • the introduction of new activities in specific enzyme scaffolds (reaction promiscuity);
  • the improvement of catalytic activity towards specific targets (substrate promiscuity); and
  • the redesign of enantioselectivity. IRENE pursues these objectives by taking advantage of computational strategies used in different disciplines and integrating them in a unified concept for studying enzyme catalysis.

The four main families of computational methods, Quantum Mechanics, Molecular Mechanics, Quantitative Structure Activity Relationships and Bioinformatics, are used in an integrated approach.

The three-year work of IRENE has made possible the convergence of different expertise for developing computational methods and strategies for rationally designing and producing the next generation of efficient biocatalysts for industrial applications. In addition a large number of scientific works are currently being prepared for publishing.

More information at:
http://irene-fp7.eu

Contact:
Edda Bartole
Università degli Studi di Trieste
ebartole@units.it

 

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