Nishio T
Department of Physics, Hamamatsu University School of Medicine, Hamamatsu 431-3192, Japan.
Biophys Chem. 1998 Apr 20;71(2-3):173-84. doi: 10.1016/s0301-4622(98)00094-5.
The potentiometric titration of poly(glutamic acid) with special attention to its helix-coil transition is investigated in terms of the previously developed Monte Carlo method. The simulations of the potentiometric titration are carried out for helical and coiled form of the peptide, separately. A cylindrical rod with spherical ionizable groups is adopted as each conformational model of poly(glutamic acid) molecule. A spherical charge with a hard core potential is assumed as a mobile hydrated ion. The helix-coil transition curves are analyzed by the Zimm-Bragg theory. A satisfactory agreement is achieved for the titration curves with the experimental data in most cases. The significance and the limitations of the simulation method are discussed.
