Computational approaches to modeling receptor flexibility upon ligand binding: Application to interfacially activated enzymes

R.C. Wade, V. Sobolev, A.R. . Ortiz, Günther H.J. Peters

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

Abstract

Receptors generally undergo conformational change upon ligand binding. We describe how fairly simple techniques may be used in docking and design studies to account for some of the changes in the conformations of proteins on ligand binding. Simulations of protein-ligand interactions that give a more complete description of the dynamics important for ligand binding are then discussed. These methods are illustrated for phospholipase A(2) and lipase, enzymes that both undergo interfacial activation.
Original languageEnglish
Title of host publicationStructure-Based Drug Design
EditorsPenelope W. Codding
Number of pages10
Volume352
Publication date1998
Pages223-232
ISBN (Print)978-90-481-5078-6
ISBN (Electronic)978-94-015-9028-0
DOIs
Publication statusPublished - 1998
SeriesNATO Advanced Science Institutes Series E: Applied Sciences
ISSN0168-132X

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