Aggregation mechanism of polyglutamine diseases revealed using quantum chemical calculations, fragment molecular orbital calculations, molecular dynamics simulations, and binding free energy calculations
Keywords: شبیه سازی دینامیک مولکولی; Polyglutamine diseases; PolyQ; Pathogeny; Huntington's disease; Kennedy disease; CAG repeat; Aggregation mechanism; Quantum chemical calculation; Density functional theory; DFT; Fragment molecular orbital method; FMO; Molecular dynamics simulation;