The following information was submitted:
Transactions: WSEAS TRANSACTIONS ON BIOLOGY AND BIOMEDICINE
Transactions ID Number: 89-333
Full Name: Behzad Chahkandi
Position: Doctor (Researcher)
Age: ON
Sex: Male
Address: islamic azad university, tehran street, shahrood, Iran
Country: IRAN
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E-mail address: bchahkandi@gmail.com
Other E-mails: behzad_c@yahoo.com
Title of the Paper: Conformational effects of the valine side chain on the extended in the HCO-Gly-L-Val-Gly-NH2 tripeptide motif : An ab initio and DFT exploratory study
Authors as they appear in the Paper: Behzad Chahkandi, Badrosadat Seyed Hosseini
Email addresses of all the authors: bchahkandi@gmail.com,bshosseini29@yahoo.com
Number of paper pages: 11
Abstract: Abstract— Ab initio and DFT molecular computations were carried out on the HCO-Gly-L-Val-Gly-NH2 tripeptide at the HF/6-31G(d) and B3LYP/6-31G(d) levels of theory. The study of conformation in HCO-Gly-L-Val-Gly-NH2 tripeptide, which is in repeating sequences of parent elastin-mimetic polypeptide, were performed with varying of side chain torsional angle (÷) and backbone dihedral angles ( Ö2,Ø2 ), to finding the most stable conformer. At first the side chain torsional angle (÷) as a variable of the energy function was changed at 30° intervals from 0° to 360°. Three minima, gauche (-) , gauche (+) and anti, were obtained that among of them, gauche (-) conformer has the lowest energy. Afterward the two terminal glycine moieties were kept in the conformations while the conformation of the central valine was varied for three states, gauche (-), anti and gauche (+). In addition to electronic energy (E), the key thermodynamic functions: enthalpy (H), Gibbs free energy (G!
) and entropy (S) were obtained at B3LYP/6-31G(d) level of theory. The most stable conformation for three states of valine , gauche (+), anti and gauche (-) is âLâLâL conformation and also in gauche (+), anti and gauche (-) states 8, 7 and 6 conformers were found respectively. The obtained , , and âLáDâL Conformations in this three states, are more stable in anti state than other two states. According to obtained results dipole-dipole attraction interactions and also entropy play the main role in forming a more stable conformer.
Keywords: B3LYP, Conformational analysis, Elastine, HF, HCO-Gly-L-Val-Gly-NH2, Ramachandran
EXTENSION of the file: .doc
Special (Invited) Session: Investigation of various conformations of HCO-Gly-L-Val-Gly-NH2 tripeptide in elastin: Ab initio and DFT calculations
Organizer of the Session: 697-437
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