The coarse graining method to be advocated in this paper consists of two main steps. First, the propagation of an ensemble of molecular states is described as a Markov chain by a transitionâ€¦ (More)

Wigner functions are functions on classical phase space, which are in one-to-one correspondence to square integrable functions on configuration space. For molecular quantum systems, classicalâ€¦ (More)

Management of severe spasticity in children is often a difficult problem. Orally administered medications generally offer limited benefits. This study examines the value of intrathecally administeredâ€¦ (More)

In the present paper we explain the basic ideas of Robust Perron Cluster Analysis (PCCA+) and exemplify the different application areas of this new and powerful method. Recently, Deuflhard and Weberâ€¦ (More)

Whenever the invariant stationary density of metastable dynamical systems decomposes into almost invariant partial densities, its computation as eigenvector of some transition probability matrix isâ€¦ (More)

The dynamic behavior of molecules can often be described by Markov processes. From computational molecular simulations one can derive transition rates or transition probabilities between subsets ofâ€¦ (More)

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 Perronâ€¦ (More)

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 inâ€¦ (More)