O. V. Savytskyi, A. I. Kornelyuk

Institute of Molecular Biology and Genetics,
National Academy of Sciences of Ukraine, Kyiv;
e-mail: savytskyi@moldyngrid.org

The computational structural models of human tyrosyl-tRNA synthetase and its mutant form G41R (Charcot-Marie-Tooth associated) were constructed, while their whole structural coordinates are still unknown. Grid-services of MolDynGrid Virtual Labo­ratory and Ukrainian National Grid-infrastructure were used for molecular dynamics (MD) simulations. The analyses of trajectories of MD simulations have shown the β-sheet formation in region Lys147 – Glu157 between Н9 and Н10 helices (CP1 insertion of Rossman fold) for G41R mutant.