Direct Reweighting Strategies in Conformation Dynamics
M. Klimm, A. Bujotzek, M. Weber – 2011
The aim of conformation dynamics is the identification of metastable sets in molecular conformation space and the computation of their statistical weights. In this article, we present two novel strategies that permit a direct calculation of the statistical weights, both based on the estimation of free energy differences. The first approach requires an inverse balance condition that leads to a direct calculation of the statistical weights as eigenvalues of a transition matrix. The second approach approximates entropy differences between metastable sets, which is again used to derive according free energy differences and, hence, the statistical weights. In conclusion, we present two examples that illustrate the applicability of these strategies.