Fig. 5.

Dynamics. (a) Mean square displacement, as a function of time, along the main conformational coordinate, q, which is the eigenvector with the highest eigenvalue obtained by diagonalizing the covariance matrix of positional fluctuations of the 15 C_α atoms of the peptide (black line). The fit of Eq. 1 is also shown (gray curves). The correlation coefficients are >0.992. (b) Schematic drawing of the potential energy surface for the explicit (Upper) and implicit (Lower) solvent systems, with associated model parameters evaluated from Eq. 1.