Homology modeling, docking, molecular dynamics simulation, and structural analyses of coxsakievirus B3 2A protease: An enzyme involved in the pathogenesis of inflammatory myocarditis

► We predicted 3D structure of CVB3 2Apro based on homology modeling with human rhinovirus 2Apro. ► Molecular dynamic simulation revealed that elevated temperature induces protein motion. ► Elevated temperature results in frequent movement of the N-terminal coil. ► We found that the Cys 110 suffers critical position changes after dizzy coil surface binding.