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(Top) Zwitterionic L-DOPA QM torsional energy profiles (circles) compared with Helmholtz free energy variations as a function of the dihedral angle, as obtained from MD simulations performed using JOYCE (magenta dots) and OPLS (cyan dots) FFs. (Bottom) 100 ns structures of L-DOPA from MD simulations using JOYCE and OPLS (Fittings) FF parameters, respectively. Energies are reported in kilojoules per mole (1 kJ/mol = 0.24 kcal/mol).
