
Investigating molecular dynamics-guided lead optimization of EGFR inhibitors
Keywords: TK، تیروزین کیناز; EGFR, epidermal growth factor receptor; MD, molecular dynamics; MM/GBSA, molecular mechanics/generalized born surface area; MM/PBSA, molecular mechanics/Poisson–Boltzmann surface area; TK, tyrosine kinase; GAFF, generalized amber force field; SASA, solven