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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.

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Metadaten
Author:Martin Held, Frank Noe
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
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