R. C. WADE AND S. LDEMANN
European Molecular Biology Laboratory, Meyerhofstr 1, 69012 Heidelberg, Germany
Abstract
All biomolecular binding processes involve molecular dynamics, even those apparently corresponding to the rigid lock-and-key model. However, while it is becoming increasingly common to treat the flexibility of small ligands explicitly in drug design studies, the flexibility of macromolecular receptors is often ignored. Here, the different types of receptor motions on ligand binding are described and their implications for drug design discussed. Methods to model and simulate receptor dynamics on ligand binding are outlined. Their current usage in the context of structure-based drug design is described.
in "Experimental and Computational Approaches in Structure Based Drug Design"
Ed. P. W. Codding, NATO ASI Series, Kluwer, Dortrecht (1998) 41-52.