Publication details

Deciphering the lectin code by means of molecular modelling correlated with structure-functional experimental studies


ADAM Jan KŘÍŽ Zdeněk PROKOP Martin WIMMEROVÁ Michaela KOČA Jaroslav

Year of publication 2009
Type Article in Proceedings
Conference XIII. Setkání biochemiků a molekulárních biologů
MU Faculty or unit

Faculty of Science

Field Biochemistry
Keywords molecular modelling; docking; lectin engineering
Description The current computational capacity allows to perform sophisticated simulations and modelling of complicated, yet, for the living organisms essential processes - the biomolecular interactions Lectins are proteins capable of binding saccharide structures with both high affinity and specificity. Several types of molecular modeling applications were combined into a robust method of prediction of the binding behavior of several lectins. The method was tested and validated against the experimental results , and recently, the identification of possible mutations favourable for shifting the binding preferences in desired directions is underway. Besides the protein engineering, the molecular modeling also offered new insights and possible explanations of the molecule behavior in situations where experimental data are not available yet. The use of molecular modeling for in silico predictions can greatly help to increase the efficiency of the whole biomolecular research.
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