Calculating Kinetics and Pathways of Protein-Ligand Association
Please always quote using this URN:urn:nbn:de:0296-matheon-10962
- 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.
Author: | Martin Held, Frank Noe |
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URN: | urn:nbn:de:0296-matheon-10962 |
Referee: | Christof Schütte |
Document Type: | Preprint, Research Center Matheon |
Language: | English |
Date of first Publication: | 2012/02/27 |
Release Date: | 2012/02/27 |
Institute: | Research Center Matheon |
Freie Universität Berlin | |
MSC-Classification: | 62-XX STATISTICS / 62Mxx Inference from stochastic processes / 62M05 Markov processes: estimation |
Preprint Number: | 938 |