Schematic structure of the tyrosine molecule.
Illustration of the combinations of internal single-bond rotamers.
H-bond types of the amino group and the carboxyl group of tyrosine.
Geometries of the 12 lowest energy conformers of tyrosine found at the level of theory. Similar to conformers 1 and 2, conformers 4, 6, 8, 10, and 12 (not shown) differ from that of conformers 3, 5, 7, 9, and 11 by a flip of the hydroxyl on the phenol ring, respectively.
Relative energies , bonding schemes, rotational data (GHz), and dipole moments (D) of tyrosine conformers. Geometries optimized at the level . Single point MP2 energy obtained at the level. Zero-point vibrational energies (ZPVE) from level were scaled by 0.96. includes ZPVE contributions to the total energies. Rotational constants and dipole moment were calculated at the level.
H-bond lengths (angstrom) of the twelve lowest energy conformers. 2.80 was used as a cutoff for the H bond between the group and the carboxyl. Note that an amino group may have the bifurcated arrangement with the carboxyl oxygen atom. See Fig. 3 for schematic illustration.
Harmonic frequencies (Freq; ) scaled by 0.96, infrared intensities (Int; ) of some vibrational modes of representative tyrosine conformers.
Conformational distribution (percentage) of gaseous tyrosine conformers at various temperatures. The electronic energies were obtained at the level. Concentrations of less than 1% are not listed out here.
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