Molecular modelling and quantum mechanical calculations of the hydration free energy of buckminsterfullerene

Abstract

The hydration free energy ΔGs 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 ΔGs(C60) 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 80kJmol−1 depending on model parameters and acquires positive values when using parameterizations for fullerene.