Starting-Condition Dependence of Order Parameters Derived from Molecular Dynamics Simulations
We have studied how backbone N-H S-2 order parameters calculated from molecular dynamics simulations depend on the method used to calculate them, the starting conditions, and the length of the simulations. Using the carbohydrate binding domain of galectin-3 in the free and lactose-bound states as a test case, we compared the calculated order parameters with experimental data from NMR relaxation. T
