Figure 5: Evolution of dihedral angle γC1−C2−C3−C4 (°) in the naphthol dimer radical (d) along the simulation time. | Nature Communications

Figure 5: Evolution of dihedral angle γC1−C2−C3−C4 (°) in the naphthol dimer radical (d) along the simulation time.

From: Naphthol radical couplings determine structural features and enantiomeric excess of dalesconols in Daldinia eschscholzii

Figure 5

Starting from d configurations with positive (blue) and negative (red) dihedral angles, two independent MD simulations are carried out in the canonical (constant N, V, T) ensemble within AmberFF03 framework. Relative energy (ΔE) is in kcal mol−1.

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