Abstract

Computational notes on the effect of solvation on the electronic properties of glycine

Author(s): Osama Osman, Abdelaziz Mahmoud, Diaa Atta, Aly Okas ha and Medhat Ibrahim

Amino acids are considered as the building units of protein structures. The amino acid glycine was sub jected to ab initio quantum mechanical calculations at HF/3-21g* * level of theory. Glycine is optimized in gas pha se then different solvents were applied using Polarizable C ontinuum Model (PCM) and the integral equation form alism variant (IEFPCM) which is the default SCRF method. The studied solvents are water, acetonitrile, DMSO, nitromethane, methanol, ethanol, acetone, dichloro- methane, dichloro-ethane, cholorbenzne, diethyle et her, toluene, benzene, CCL4 and cyclohexane respectively. Results indicate small geometrical changes in the COOH gro up as a result of solvation. Total dipole moment indicates an increase in the reactivity of glycine due to th e effect of solvation with water. This may be an indication tha t water is the most favorable solvent for biologica l molecules such as amino acids and consequently proteins. The calculated HOMO-LUMO band gap energy remains unchan ged with changing the type of solvents.

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