Theoretical Study of the Solvent Effects on the Stability Energies and Dipole Moments of Lysine and Arginine Amino Acids

The effects of solvent with wide range of dielectric constants on the Stability Energies and dipole momentsof Lysine and Arginine Amino Acids were theoretically studied at different solvents by using Gaussian 03,software. First, the structural optimization of isolated Lysine and Arginine were done in gas phase by using theHartree-Fock (HF) level of theory with 3-21G, 6-31G and 6-311G basis sets.Then, the calculation about thesolvent effects on the stability energies and dipole moments of Lysine and Arginine were performed for the threesolvents using (SCRF=PCM) model at HF/6-311G and then the dielectric effects of the surrounding and thesolvent effects on the stability energies and dipole moments were discussed.

کلیدواژه ها:

Lysine ، Arginine ، Solvent effects ، PCM model ، HF-Calculations