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Systematic ab initio studies of the conformers and conformational distribution of gas-phase tyrosine
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Image of FIG. 1.
FIG. 1.

Schematic structure of the tyrosine molecule.

Image of FIG. 2.
FIG. 2.

Illustration of the combinations of internal single-bond rotamers.

Image of FIG. 3.
FIG. 3.

H-bond types of the amino group and the carboxyl group of tyrosine.

Image of FIG. 4.
FIG. 4.

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.


Generic image for table
Table I.

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.

Generic image for table
Table II.

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.

Generic image for table
Table III.

Harmonic frequencies (Freq; ) scaled by 0.96, infrared intensities (Int; ) of some vibrational modes of representative tyrosine conformers.

Generic image for table
Table IV.

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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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Systematic ab initio studies of the conformers and conformational distribution of gas-phase tyrosine