Theoretical Inversion of Amino Acids (Alanine and Aspartic Acid) by Semi-Empirical Methods

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theoretical study of the solvent effects on the thermodynamic functions of alanine and valine amino acids

using gaussian 03, software the thermodynamic functions such as gibbs free energy, g, enthalpy, h, and entropy, s, of alanine and valine amino acids were theoretically studied at different solvents. first, the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g basis sets were employed to optimization of isolated alanine and valine amino acids in the gas phase. moreover, vib...

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ژورنال

عنوان ژورنال: International Letters of Chemistry, Physics and Astronomy

سال: 2013

ISSN: 2299-3843

DOI: 10.18052/www.scipress.com/ilcpa.12.37