Molecular dynamics simulations of modelled angiogenin-mononucleotide complexes

Angiogenin, a protein belonging to the RNase superfamily stimulates the for mation of blood vessels. For its biological activity, it also has to cataly se the cleavage of single-stranded RNA. Though experimental structures are known for the native protein, ligand-bound complexes of the protein at atom ic detail have only been modelled recently. In the present study these mode lled mononucleotide-bound angiogenin complexes have been subjected to ins o f molecular dynamics simulations. The structures obtained from the simulati on are analysed for stability of the complexes and identifying persistent l igand-protein interactions. The results of the simulation are encouragingly similar to experimental observations. The present simulation studies indic ate that the modelled complexes are stable and can thus be used as starting structures for further research on binding and catalysis.