Fig. 6. Free energy landscape and structures of the GTP-associated Q61L KRAS: (A) indicating free energy landscape built by employing RMSDs of backbone atoms and the distance of Y32 away from E63 as reaction coordinates, in which E1, E2 and E3 signify energy valleys identified by MR-GaMD simulations, (B), (C) and (D) displaying representative structures falling into energy valleys E1, E2 and E3, separately. The unit of the distances is Å and that of free energy is kcal mol⁻¹.