Trajectories of MD simulations.

<p>(a–b). Root-mean-square deviations (RMSD) of the backbone atoms for two independent MD simulations of the WT- (blue) and T46I- (red) MSP domains. (c–d). Root-mean-square fluctuations (RMSF) of the Cα atoms computed for two independent simulations (blue for simulation 1 and red for simulation 2) of the WT- (c) and T46I- (d) MSP domains. (e–f). Root-mean-square fluctuations (RMSF) of the Cα atoms computed for two independent simulations for the WT- (blue) and T46I- (red) MSP domains. The average values and standard deviations over 15 ns are computed and displayed. The green arrows are used to indicate the T46I-MSP residues with fluctuations larger than those of the WT-MSP domain.