Protein Flexibility in Structure-Based Virtual Screening From Models to Algorithms

Protein Flexibility in Structure-Based Virtual Screening From Models to Algorithms 

Ligand Binding Is Coupled with Protein Conformational Change 

Copyright 2011 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 97S-3-527-32636-5 

Even if conformational selection is more appropriate to explain special binding events, the well-established induced fit concept is not outdated and keeps its legitimation. Each of both pathways may be pursued in case of conformational selection, the ligand binds selectively to one of the macromolecule s low populated conformations while in case of an induced fit, the ligand binds to the predominating conformation of the macromolecule. Which path is chosen mainly depends on ligand and protein concentration [17]. 

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Henzler AM, Rarey M (2011) Protein flexibility in structure-based virtual screening from models to algorithms. In Sotriffer C (ed) Virtual screening principals, challenges, and practical guidelines, vol 82. Wiley, Weinheim, pp 223-244... 

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