Molecular modelling of fullerene C_(60) and its amino acid derivatives in aqueous medium

摘要

The hydration free energy ΔG_S of fullerene C_(60) 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 ΔG_S(C_(60)) whereas application of the revised parameters, that take into account special features of carbon structures, shifts the computed ΔG_S(C_(60)) 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.