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The Equilibrium Thermodynamics Of Various Peptide Sequences

Author

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  • FATİH YAŞAR

    (Department of Physics Engineering, Hacettepe University, Ankara, Turkey)

Abstract

The equilibrium thermodynamic properties of two peptide sequences of β-casein in the α-helix regions were studied by three-dimensional molecular modeling in vacuum. All the three-dimensional conformations of each peptide sequences were obtained by multicanonical simulations using ECEPP/2 force field and each simulation was started from completely random initial conformation. Noa-prioriinformation about ground-state is used in the simulations. In the present study, we calculated the average values of total energy, specific heat, fourth-order cumulant for two peptide sequences of β-casein as a function of temperature. We observed that the specific heat shows two peaks as a function of temperature for both peptides. Because our sequences have highly helical structure and two peaks in the specific heat, we have also studied the helix–coil transitions to determine these peaks. Our data indeed show these peptides have highly helical structure and better agreement with the results of spectroscopic techniques and other prediction methods.

Suggested Citation

  • Fati̇h Yaşar, 2004. "The Equilibrium Thermodynamics Of Various Peptide Sequences," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 15(04), pages 583-593.
    • Handle: RePEc:wsi:ijmpcx:v:15:y:2004:i:04:n:s0129183104006066
    DOI: 10.1142/S0129183104006066
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