Yakubovich, Alexander V.2; Solov'yov, Ilia4; Solov'yov, Andrey V.2; Greiner, Walter2
1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 unknown3 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU4 SDU eScience Centre, Department of Mathematics and Computer Science (IMADA), Faculty of Science, SDU
In this paper, we suggest a theoretical method based on the statistical mechanics for treating the alpha-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).
European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics, 2008, Vol 46, p. 215-225