Computational modeling of molecular dynamics of G41R mutant form of human tyrosyl-tRNA synthetase, assosiated with Charcot-Marie-Tooth neuropathy

Abstract

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.

Keywords

• Charcot-Marie-Tooth neuropathy
• computer modeling
• CP1 insertion
• G41R
• grid compu­ting
• MolDynGrid
• molecular dynamics
• mutant form of tyrosyl-tRNA synthetase (HsTyrRS)