Dataset related to publication: KRAS Secondary Mutations Drive Resistance to Targeted Inhibitors: Structural Basis, Dynamic Mechanisms, and Therapeutic Strategies

Dataset related to publication:
KRAS Secondary Mutations Drive Resistance to Targeted Inhibitors: Structural Basis, Dynamic Mechanisms, and Therapeutic Strategies

G12D_MRTX1133: Molecular dynamics simulation trajectories of the KRAS G12D mutant in complex with MRTX1133
G12D_Y96D_MRTX1133: Molecular dynamics simulation trajectories of the KRAS G12D/Y96D double mutant in complex with MRTX1133
G12D_Y96S_MRTX1133: Molecular dynamics simulation trajectories of the KRAS G12D/Y96S double mutant in complex with MRTX1133

G12C_Apo: Molecular dynamics simulation trajectories of the apo KRAS G12C mutant
G12D_Apo: Molecular dynamics simulation trajectories of the apo KRAS G12D mutant
G12D_Y96S_Apo: Molecular dynamics simulation trajectories of the apo KRAS G12D/Y96S mutant
G12D_Y96D_Apo: Molecular dynamics simulation trajectories of the apo KRAS G12D/Y96D double mutant generated by introducing the Y96D mutation into a KRAS G12D conformation
G12C_Y96D_Apo: Molecular dynamics simulation trajectories of the apo KRAS G12C/Y96D double mutant generated by introducing the Y96D mutation into a KRAS G12C conformation
G12C_Y96S_Apo: Molecular dynamics simulation trajectories of the apo KRAS G12C/Y96S double mutant generated by introducing the Y96S mutation into a KRAS G12C conformation

G12D_R68M_active: Molecular dynamics simulation trajectories of the KRAS G12D/R68M double mutant initialized from an active-state G12D/R68M conformation
G12D_TO_G12D_R68M: Molecular dynamics simulation trajectories of the KRAS G12D/R68M double mutant generated by introducing the R68M mutation into an inactive-state KRAS G12D conformation
G12D_TO_G12D_Q99L: Molecular dynamics simulation trajectories of the KRAS G12D/Q99L double mutant generated by introducing the Q99L mutation into an inactive-state KRAS G12D conformation