TY - GEN A1 - Weber, Marcus T1 - Conformation-based transition state theory N2 - For the treatment of equilibrated molecular systems in a heat bath we propose a transition state theory that is based on conformation dynamics. In general, a set-based discretization of a Markov operator P does not preserve the Markov property. In this article, we propose a discretization method which is based on a Galerkin approach. This discretization method preserves the Markov property of the operator and can be interpreted as a decomposition of the state space into (fuzzy) sets. The conformation-based transition state theory presented here can be seen as a first step in conformation dynamics towards the computation of essential dynamical properties of molecular systems without time-consuming molecular dynamics simulations. KW - dynamical systems KW - transition state theory KW - rare events KW - metastability KW - cluster analysis Y1 - 2009 UR - https://opus4.kobv.de/opus4-matheon/frontdoor/index/index/docId/612 UR - https://nbn-resolving.org/urn:nbn:de:0296-matheon-6129 ER -