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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