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In silico rational engineering of novel enzymes
Start date:2009-04-01
End date:2012-03-31
Project Acronym:IRENE
Project status:Completed
Coordinator
| Organization name:UNIVERSITA DEGLI STUDI DI TRIESTE | |
| Administrative contact | Address |
|
Name:Edda |
PIAZZALE EUROPA 000 TRIESTE ITALIA Region:NORD EST FRIULI-VENEZIA GIULIA Trieste |
| Tel:+39-040-5583904 | |
| Fax:+39-040-5583903 | |
| E-mail:Contact | |
| URL:http://www.units.it | Organization Type: |
Description
Objective:
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:
- fast rational design of efficient biocatalysts;
- 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;
- fast substrate-screening and rational substrate engineering;
- 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:
- introduction of new activities in specific enzyme scaffolds (reaction promiscuity);
- improvement of catalytic activity towards specific targets (substrate promiscuity);
- the redesign of enantioselectivity.
Achievements:
General information:
Project Details
Start date:2009-04-01
End date:2012-03-31
Duration:36 months
Project Reference:227279
Project cost:5186379 EURO
Project Funding:1999995 EURO
Programme Acronym:
FP7-KBBE
Programme type:Seventh Framework Programme
Subprogramme Area:Molecular modelling for rational design of industrial enzymes - SICA (Russia)
Contract type:Collaborative project for specific cooperation actions dedicated to international cooperation partner countries (SICA)
URL:
Subject index:Agricultural biotechnology
Other Indexes:Biocatalysis,QSAR,Bioinformatics,Computational chemistry,Quantum Mechanics,Enzyme engineering,Sustainable chemistry,Molecular Mechanics,Multivariate statistics,Hydrolases
Results for this Project
| Periodic Report Summary - IRENE (In silico Rational Engineering of Novel Enzymes) | 31/10/2012 |
| Periodic Report Summary 1 - IRENE (In silico rational engineering of novel enzymes) | 18/01/2013 |
Documents for this Project
| Periodic Report 1 - IRENE (In silico rational engineering of novel enzymes) | 18/01/2013 |
Other participants
| Organization name:KØBENHAVNS UNIVERSITET | |
| Administrative contact | Address |
|
Name:Ivan |
Nørregade KØBENHAVN K DANMARK Region:DANMARK Danmark København og Frederiksberg Kommuner |
| Tel:+45-35322626 | |
| Fax:+45-35324612 | |
| E-mail:Contact | |
| URL:http://www.ku.dk | Organization Type: |
| Organization name:KUNGLIGA TEKNISKA HOEGSKOLAN | |
| Administrative contact | Address |
|
Name:Inger |
Valhallavaegen 10044 STOCKHOLM SVERIGE Region:SVERIGE STOCKHOLM |
| Tel:+46-855378403 | |
| Fax:+46-855378482 | |
| E-mail:Contact | |
| URL:http://www.kth.se | Organization Type: |
| Organization name:B.P.KONSTANTINOV PETERSBURG NUCLEAR PHYSICS INSTITUTE RUSSIAN ACADEMY OF SCIENCES | |
| Administrative contact | Address |
|
Name:Igor |
Orlova Roshcha GATCHINA Russian Federation Region: |
| Tel:+7-8137146045 | |
| Fax:+7-8137139917 | |
| E-mail:Contact | |
| URL:http://www.pnpi.spb.ru | Organization Type: |
| Organization name:MOLECULAR TECHNOLOGIES | |
| Administrative contact | Address |
|
Name:Anastasia |
Leninskie gory MOSCOW Russian Federation Region: |
| Tel:+7-9163074842 | |
| Fax:+7-4959394484 | |
| E-mail:Contact | |
| URL: | Organization Type: |
| Organization name:BIO/ TECHOLOGIES, INNOVATIONS, RESEARCHES LTD | |
| Administrative contact | Address |
|
Name:Igor Ivanovich |
Leninskie gory MOSCOW Russian Federation Region: |
| Tel:+7-4991369657 | |
| Fax:+7-4959394653 | |
| E-mail:Contact | |
| URL: | Organization Type: |
| Organization name:NOVOZYMES A/S | |
| Administrative contact | Address |
|
Name:Allan |
Krogshoejvej BAGSVAERD DANMARK Region:DANMARK Danmark København og Frederiksberg Kommuner |
| Tel:+45-30773884 | |
| Fax:+45-44980246 | |
| E-mail:Contact | |
| URL:http://www.novozymes.com | Organization Type: |
| Organization name:THE NATIONAL UNIVERSITY OF UZBEKISTAN NAMED AFTER MIRZO ULUGBEK | |
| Administrative contact | Address |
|
Name:Hodjiakbar Abdurasulovich |
Vuzgorodok TASHKENT UZBEKISTAN Region: |
| Tel:+998-712462242 | |
| Fax:+998-712462242 | |
| E-mail:Contact | |
| URL:http://www.nuu.uz | Organization Type: |
| Organization name:BELOZERSKY INSTITUTE OF PHYSICOCHEMICAL BIOLOGY | |
| Administrative contact | Address |
|
Name:Vytas |
Leninskije gory MOSCOW Russian Federation Region: |
| Tel:+7-9857662279 | |
| Fax: | |
| E-mail:Contact | |
| URL:http://www.belozersky.msu.ru | Organization Type: |
| Organization name:SHEMYAKIN AND OVCHINNIKOV INSTITUTE OF BIOORGANIC CHEMISTRY - RUSSIAN ACADEMY OF SCIENCE | |
| Administrative contact | Address |
|
Name:Dmitry |
UL. MIKLUKHO MAKLAYA 16/10 MOSCOW Russian Federation Region: |
| Tel:+7-4953368011 | |
| Fax:+7-4953352888 | |
| E-mail:Contact | |
| URL:http://www.ibch.ru | Organization Type: |
| Organization name:TECHNISCHE UNIVERSITEIT DELFT | |
| Administrative contact | Address |
|
Name:Van Loghem |
Stevinweg DELFT NEDERLAND Region:WEST-NEDERLAND ZUID-HOLLAND Delft en Westland |
| Tel:+31-152789695 | |
| Fax:+31-152784301 | |
| E-mail:Contact | |
| URL:http://www.tudelft.nl | Organization Type: |
Record control number:90336
