A molecular dynamics simulation study on the propensity of Asn-Gly-containing heptapeptides towards β-turn structures: Comparison with ab initio quantum mechanical calculations
Fig 5
DFT-derived structures colored according to the magnitude of deviation from MD simulations.
Shown are the DFT-obtained structures illustrating the torsion angle discrepancies in relation with the MD-derived angles. The color coding is indicative of the mean deviation of the MD φ,ψ values from the corresponding DFT-obtained ones, varying from blue (small deviations) to green (moderate deviations) and red (large deviations). Shown with a label, are the torsion angles presenting the greatest deviation throughout the simulations.