Molecular modelling and quantum mechanical calculations of the hydration free energy of buckminsterfullereneстатья
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Аннотация:The hydration free energy D G s of fullerene C 60 has been determined using the quantum mechanical polar-
izable continuum model, microscopic free energy perturbation molecular dynamics (FEP/MD) techniques
and compilation of known experimental data. The standard model density and united atom model were
employed in quantum calculations. The FEP/MD values of D G s ðC 60 Þ were calculated from modelling solute
insertion in periodic water box and solute annihilation in a water sphere that additionally employed esti-
mation of the cavitation term. The computed hydration free energy varies by up to 80 kJ/mol depending
on model parameters and acquires positive values when using parameterizations for fullerene.