Noncovalent interactions of amino acids with fullerene C60: A dispersion-corrected DFT study |
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Authors: | Vladimir A Basiuk Efrain González-Luciano |
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Affiliation: | Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 México, D.F., Mexico |
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Abstract: | By using the general gradient approximation functional PBE with Grimme's empirical dispersion correction in conjunction with the double numerical basis set DNP, we studied the noncovalent interaction of twenty proteinogenic l-amino acids (AAs) with fullerene C60. The calculations were performed both under vacuum conditions and in aqueous medium. We analyzed the calculated geometries and binding energies for AA+C60 complexes, the shape of HOMO and LUMO orbitals and the corresponding gap energies. Generally, we found a poor correlation between binding energies calculated for AA+C60 complexes in aqueous medium and hydrophobicity scales proposed by other other authors. Despite of C60 cage can be envisioned as a typical hydrophobic surface, the AA adsorption apparently takes place according to a mechanism different from classical hydrophobic interactions, or due to a combination of several types of interactions with a limited contribution of hydrophobic mechanism. |
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Keywords: | amino acids fullerene C60 noncovalent interactions density functional theory Grimme dispersion correction |
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