THEORETICAL ANALYSIS ON THE CONFORMATIONAL FEATURES OF THE HCO–GLY–L–LEU–NH2 PROTECTED DIPEPTIDE MOTIF: AB INITIO AND DFT EXPLORATORY

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CHAHKANDI B.; CHAHKANDI M.; SADATI AMIRI S.M.; GIAHI M.

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2011 | Volume:8 | Issue:3 Page(s): 161-173

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Title

THEORETICAL ANALYSIS ON THE CONFORMATIONAL FEATURES OF THE HCO–GLY–L–LEU–NH2 PROTECTED DIPEPTIDE MOTIF: AB INITIO AND DFT EXPLORATORY

Author(s)

CHAHKANDI B. | CHAHKANDI M. | SADATI AMIRI S.M. | GIAHI M. | Issue Writer Certificate

Keywords

DIPEPTIDE STRUCTURESQ3

AB INITIOQ3

DFT CALCULATIONSQ2

CONFORMATIONAL STABILITYQ3

Abstract

For better understanding of CONFORMATIONAL STABILITY of the dipeptide model HCO–Gly–L–Leu–NH2, AB INITIO and DFT computations at HF/6-31G (d), 6-311++G (d, p) and B3LYP/6-31G (d) levels of theory were carried out. Geometry optimization of the dipeptide within the leucine (Leu) side chain angles (X1¸X2) resulted in three stable conformations as followings: anti-anti, the most stable one, (X1=180o, X2=180o), Gauche (+) - trans (X1=60o, X2=210o) and 270o-Gauche (-) (X1=270o, X2= 300o). The thermodynamic properties E, H, G, and S by changing dihedral angles Y1 (D1) and F1 (D11) of glycine (Gly), Y2 (D6), and F2 (D4) of Leu and keeping the SC dihedral angles of the anti--anti conformer were obtained by frequency calculations at the same levels. The calculations indicate that the BB has the highest stability bearing Y1 (D1) =180o, F1 (D11) =180o, Y2 (D6) =150o, and F2 (D4) =210o.

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APA: Copy

CHAHKANDI, B., CHAHKANDI, M., SADATI AMIRI, S.M., & GIAHI, M.. (2011). THEORETICAL ANALYSIS ON THE CONFORMATIONAL FEATURES OF THE HCO–GLY–L–LEU–NH₂ PROTECTED DIPEPTIDE MOTIF: AB INITIO AND DFT EXPLORATORY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 8(3), 161-173. SID. https://sid.ir/paper/207716/en

Vancouver: Copy

CHAHKANDI B., CHAHKANDI M., SADATI AMIRI S.M., GIAHI M.. THEORETICAL ANALYSIS ON THE CONFORMATIONAL FEATURES OF THE HCO–GLY–L–LEU–NH₂ PROTECTED DIPEPTIDE MOTIF: AB INITIO AND DFT EXPLORATORY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2011;8(3):161-173. Available from: https://sid.ir/paper/207716/en

IEEE: Copy

B. CHAHKANDI, M. CHAHKANDI, S.M. SADATI AMIRI, and M. GIAHI, “THEORETICAL ANALYSIS ON THE CONFORMATIONAL FEATURES OF THE HCO–GLY–L–LEU–NH₂ PROTECTED DIPEPTIDE MOTIF: AB INITIO AND DFT EXPLORATORY,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 8, no. 3, pp. 161–173, 2011, [Online]. Available: https://sid.ir/paper/207716/en

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