TY - GEN A1 - Kube, Susanna A1 - Weber, Marcus T1 - Conformation Kinetics as a Reduced Model for Transition Pathways N2 - The complexity of molecular kinetics can be reduced significantly by a restriction to metastable conformations which are almost invariant sets of molecular dynamical systems. With the Robust Perron Cl uster Analysis PCCA+, developed by Weber and Deuflhard, we have a tool available which can be used to identify these conformations from a transition probability matrix. This method can also be applied to the corresponding transition rate matrix which provides important information concerning transition pathways of single molecules. In the present paper, we explain the relationship between these tw o concepts and the extraction of conformation kinetics from transition rates. Moreover, we show how transition rates can be approximated and conclude with numerical examples. T3 - ZIB-Report - 05-43 KW - conformation kinetics KW - transition rates KW - Robust Perron Cluster Analysis Y1 - 2005 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-8763 ER - TY - GEN A1 - Kube, Susanna A1 - Weber, Marcus T1 - Identification of Metastabilities in Monomolecular Conformation Kinetics N2 - The identification of metastable conformations of molecules plays an important role in computational drug design. One main difficulty is the fact that the underlying dynamic processes take place in high dimensional spaces. Although the restriction of degrees of freedom to a few dihedral angles significantly reduces the complexity of the problem, the existing algorithms are time-consuming. They are based on the approximation of transition probabilities by an extensive sampling of states according to the Boltzmann distribution. We present a method which can identify metastable conformations without sampling the complete distribution. Our algorithm is based on local transition rates and uses only pointwise information about the potential energy surface. In order to apply the cluster algorithm PCCA+, we compute a few eigenvectors of the rate matrix by the Jacobi-Davidson method. Interpolation techniques are applied to approximate the thermodynamical weights of the clusters. The concluding example illustrates our approach for epigallocatechine, a molecule which can be described by seven dihedral angles. T3 - ZIB-Report - 06-01 KW - metastable conformations KW - potential energy surface KW - transition rates KW - eigenvectors KW - clustering Y1 - 2005 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-8956 ER - TY - CHAP A1 - Weber, Marcus A1 - Kube, Susanna T1 - Robust Perron Cluster Analysis for Various Applications in Computational Life Science T2 - Computational Life Sciences Y1 - 2005 SP - 57 EP - 66 ER -