TY - GEN A1 - Prinz, Jan-Hendrik A1 - Held, Martin A1 - Smith, Jeremy C. A1 - Noe, Frank T1 - Efficient Computation, Sensitivity and Error Analysis of Committor Probabilities for Complex Dynamical Processes N2 - In many fields of physics, chemistry and biology the characterization of dynamical processes between states or species is of fundamental interest. The central mathematical function in such sit- uations is the committor probability - a generalized reaction coordinate that measures the progress of the process of interest as the probability of proceeding towards the target state rather than re- lapsing to the source state. Here, we present methodology for the efficient computation of com- mittor probabilities for large-scale systems, such as, for example simuations of biomolecular fold- ing. A method is derived for computing the committor for discrete state spaces using eigenvectors with expressions for the sensitivity and a Bayesian error model for the committor. The concepts are illustrated on two examples of diffusive dynamics with a very large number of states: a two- dimensional model potential with three minima, and a three-dimensional model representing protein-ligand binding. The method can finally be used to compute committor probabilities in- cluding error estimations for medium and large system sizes allowing access to the apparatus of transition path theory and its applications. Y1 - 2012 UR - https://opus4.kobv.de/opus4-matheon/frontdoor/index/index/docId/1103 UR - https://nbn-resolving.org/urn:nbn:de:0296-matheon-11034 ER -