Yakubovich, Alexander V.2; Solov'yov, Ilia4; Solov'yov, Andrey V.2; Greiner, Walter2
Andrey V. Solov'yov, Jean-Patrick Connerade
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
We suggest a theoretical method based on the statistical mechanics for treating the alpha-helix <-> random coil transition in polypeptides. This process is considered as a first-order-like phase transition. The developed theory is free of model parameters and is based solely on fundamental physical principles. We apply the developed formalism for the description of thermodynamical properties of alanine polypeptides of different length. We analyze the essential thermodynamical properties of the system such as heat capacity, phase transition temperature and latent heat of the phase transition. Alternatively, we have obtained same thermodynamical characteristics from the molecular dynamics simulations and compared the results with the results of statistical mechanics calculation. The comparison proves the validity of the statistical mechanics approach and establishes its accuracy.
Latest Advances in Atomic Cluster Collisions: Structure and Dynamics From the Nuclear To the Biological Scale, 2008, p. 241-260