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

Fourth interdisciplinary scientific forum with international participation "New materials and promising technologies"

Krapivin, V.B.^1^2 ; Luzhkov, V.B.^1^2

Institute of Problems of Chemical Physics, Russian Academy of Sciences, Acad. Semenov av Chernogolovka, Moscow Region

1, 142432, Russia^1

Lomonosov Moscow State University, GSP-1, Moscow

119991, Russia^2

关键词: Amino acid derivatives;    Continuum solvents;    Free energy molecular dynamics;    Hydration free energies;    Hydration thermodynamics;    Parameterization schemes;    Quantum mechanical method;    Theoretical calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/525/1/012033/pdf
DOI  :  10.1088/1757-899X/525/1/012033

来源: IOP

【 摘 要 】

The hydration free energy ΔG s 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 ΔG s(C60) whereas application of the revised parameters, that take into account special features of carbon structures, shifts the computed ΔG s(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.