The European Physical Journal D

, Volume 46, Issue 2, pp 215–225

Ab initio theory of helix↔coil phase transition


  • A. V. Yakubovich
    • Frankfurt Institute for Advanced Studies
  • I. A. Solov'yov
    • Frankfurt Institute for Advanced Studies
    • Frankfurt Institute for Advanced Studies
  • W. Greiner
    • Frankfurt Institute for Advanced Studies
Molecular Physics and Chemical Physics

DOI: 10.1140/epjd/e2007-00328-9

Cite this article as:
Yakubovich, A., Solov'yov, I., Solov'yov, A. et al. Eur. Phys. J. D (2008) 46: 215. doi:10.1140/epjd/e2007-00328-9


In this paper, we suggest a theoretical method based on the statistical mechanics for treating the α-helix↔random coil transition in alanine polypeptides. We consider this process as a first-order phase transition and develop a theory which is free of model parameters and is based solely on fundamental physical principles. It describes essential thermodynamical properties of the system such as heat capacity, the phase transition temperature and others from the analysis of the polypeptide potential energy surface calculated as a function of two dihedral angles, responsible for the polypeptide twisting. The suggested theory is general and with some modification can be applied for the description of phase transitions in other complex molecular systems (e.g. proteins, DNA, nanotubes, atomic clusters, fullerenes).


82.60.Fa Heat capacities and heats of phase transitions87.15.He Dynamics and conformational changes64.70.Nd Structural transitions in nanoscale materials64.60.-i General studies of phase transitions

Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007