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Computational Analysis

“Knowledge-based Directed Evolution ist the future of protein engineering”

– David Schönauer, Managing Director

Computational analysis and molecular simulations – also known as in silico design – are an inherent part of Protein Engineering at SeSaM-Biotech. Understanding the nature and properties of beneficial mutations in an enzyme is the key to unlock its full potential and to eventually obtain a significantly improved enzyme variant.

Our computational services cover:

– literature and patent screening for protein structures and mutations

– crystal structure analysis

– homology model generation

– sequence and structure comparisons

– molecular docking studies

– molecular dynamics simulations

– protein folding analysis

– hot-spot targeting

– mutability and stability evaluation

– prediction of beneficial mutations

Please get in touch with us to learn more about our computational expertise and what to do if no structural data is available for your enzyme.

Homology model of P450 BM-3 with marked key residues for substrate specificity and enzymatic activity. In silico design helps to visualize and predict their importance and required physico-chemical properties to achieve the evolution goal.

Computational services as part for the QuESt-service

 

In every QuESt-service, computational analysis helps to elucidate the role and beneficial effects of mutations within the amino acid sequence of the enzyme. This “knowledge-gaining” approach reduces screening efforts by up to 99 % and at the same time accelarates the development of significantly improved enzyme mutants. As a result, we provide a highly improved enzyme in a shorter timeframe at reduced costs.

 

Learn more about our QuESt-serivce here and feel free to get in touch with us.