Molecular modelling of fullerene C60 and its amino acid derivatives in aqueous medium

Abstract

The hydration free energy ΔGs of fullerene C60 has been determined using the quantum mechanical methods and continuum solvent models, microscopic free energy molecular dynamics techniques, and compilation of known experimental data. Theoretical calculations using standard parameterization schemes of solvent models have predicted negative values of ΔGs(C60) whereas application of the revised parameters, that take into account special features of carbon structures, shifts the computed ΔGs(C60) to positive values. Reasonably accurate estimates of the hydration free energies of the neutral and anionic states of functionalized fullerenes were obtained from the generalized Born method. The described data have shown that the calculations of hydration thermodynamics of fullerenes apparently require separate parameterization for the carbon atoms met in these nanomolecules.