LAUSR

Abstract The hydration free energy Δ G s of fullerene C60 has been determined using the quantum mechanical polarizable 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 Δ G s ( C 60 ) were calculated from modelling solute insertion in periodic water box and solute annihilation in a water sphere that additionally employed estimation of the cavitation term. The computed hydration free energy varies by up to 80 kJ mol−1 depending on model parameters and acquires positive values when using parameterizations for fullerene.