Solvent Effect Study on the Stability Energies of Glycine, Alanine and Valine Amino Acides

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

F. Keshavarz Rezaei ¹ , A. Taherpour ² , M. Aghaie ³

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تاریخ دریافت : 1394/03/10 تاریخ پذیرش : 1394/03/10 تاریخ انتشار : 1390/05/10

کلید واژه: glycine, Alanine, Valine, Solvent effects, PCM model, HF-calculations, Molecular&#x0D, &#x0D, modeling,

چکیده مقاله :

Glycine, Alanine and Valine are taken as amino acids with an equal polar head and with thedifference in the length of hydrocarbon chains. The structural optimizations show the results of theisolated Glycine, Alanine and Valine in the gases phase, at the Hartree-Fock level by means ofSTO-3G,3-21G, 6-31G and 6-31+G basis sets. The calculations were performed for the ten (1-10)solvents using PCM model method at HT/6-31+G and then the dielectric effects of the surroundingwere analyzed. The solvent effect on the stability of Glycine, Alanine and valine molecules wasdiscussed.