TY - GEN A1 - Held, Martin A1 - Noe, Frank T1 - Calculating Kinetics and Pathways of Protein-Ligand Association N2 - While studies of protein-ligand association have mostly focused on the native complex and its stability (binding affinity), relatively little attention has been paid on the association process that precedes the formation of the complex. Here we review approaches to study the kinet- ics of association and association mechanisms, i.e. the probability distribution of association pathways. Selected methods are described that allow these properties to be calculated quan- titatively from simulation models. We summarize some applications of these methods and finally propose a model mechanism by which proteins may efficiently screen potential ligands for those that can be natively bound. Y1 - 2012 UR - https://opus4.kobv.de/opus4-matheon/frontdoor/index/index/docId/1096 UR - https://nbn-resolving.org/urn:nbn:de:0296-matheon-10962 ER -