TY - GEN A1 - Weber, Marcus A1 - Galliat, Tobias T1 - Characterization of Transition States in Conformational Dynamics using Fuzzy Sets N2 - Recently, a novel approach for the analysis of molecular dynamics on the basis of a transfer operator has been introduced. Therein conformations are considered to be disjoint metastable clusters within position space of a molecule. These clusters are defined by almost invariant characteristic functions that can be computed via {\em Perron Cluster} analysis. The present paper suggests to replace crisp clusters with {\em fuzzy} clusters, i.e. to replace characteristic functions with membership functions. This allows a more sufficient characterization of transiton states between different confor conformations and therefore leads to a better understanding of molecular dynamics. Fur thermore, an indicator for the uniqueness of metastable fuzzy clusters and a fast algorithm for the computation of these clusters are described. Numerical examples are included. T3 - ZIB-Report - 02-12 KW - biochemical conformations KW - conformational dynamics KW - molecular dynamics KW - cluster analysis KW - transition states KW - fuzzy sets Y1 - 2002 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-6791 ER -