Fig. 9. Results of MD simulations showing RMSF values as a function of residue number using crystal structures as starting points: (a) wild type InhA bound to INH–NAD, (b) wild type InhA bound to NADH, (c) S94A–InhA bound to INH–NAD, (d) S94A–InhA bound to NADH. In each panel, the solid line represents the apo enzyme, with the substrate removed, the dashed line represents the enzyme with co-factor or inhibitor bound. The horizontal lines are to guide the eye.