Figure 4. Molecular dynamics simulation of BRAFV600E complexed with CB-006-3: (a) Ligand to protein Root Mean Square Deviation (RMSD) for 100 ns trajectories indicating deviations in CB-006-3 binding. (b) Number of hydrogen bonds between CB-006-3 and BRAFV600E for 100 ns simulation. (c) Snapshots at different simulation time point depicting CB-006-3 interactions to BRAFV600E.
