Discrimination of leucine and isoleucine via fragmentation by electromagnetic field.

CONTEXT

We conduct comparative numerical studies of the effects of electric dipole field and electromagnetic radiation field on the amino acids leucine and isoleucine. Since they are structural isomers, distinguishing them by mass is a non-trivial task, while determination of protein structure can be crucial on many occasions. We emphasize the influence of the magnetic field of radiation by utilizing a modified basis sets with correction coefficients to the [Formula: see text] and [Formula: see text] orbitals following the Anisotropic Gaussian Type Orbitals method. Studying the electric potential of the isomers in dipole electric or electromagnetic fields proves that the different layout of leucine vs isoleucine is the main reason why some fragments could not be formed during chemical bond cleavage. Comparison of the chemical structure of the fragments created due to the decomposition of the isomers in the dipole electric or electromagnetic fields shows that their decomposition products are different. These findings can be used also for discrimination between the two isoleucine conformers, for which the cleavage starts at different values of the dipole electric field strength, as well as the products of the decomposition reaction are not identical. Our numerical calculations of the fragmentation outcomes, taking into account the magnetic field effects, can serve as a guidance for discrimination between the isomers/conformers.

METHODS

We applied the Becke's three-parameter hybrid functional approach with non-local correlation by Lee, Yang, and Parr ([Formula: see text]), together with the [Formula: see text] basis set as it is implemented in the GAUSSIAN09 quantum chemistry package in order to obtain the most stable conformers of leucine and isoleucine. We used the options provided by GAUSSIAN09 to add finite external field in order to perform the calculations of leucine and isoleucine in the electric dipole and electromagnetic fields. The Anisotropic Gaussian Type Orbitals method was used to obtain the correction coefficients which modify the original [Formula: see text] basis set in order to account for the effects of magnetic field of radiation. Results were visualized and the electrical potentials analyzed by the Molden visualization program.