Cookies on this website

We use cookies to ensure that we give you the best experience on our website. If you click 'Accept all cookies' we'll assume that you are happy to receive all cookies and you won't see this message again. If you click 'Reject all non-essential cookies' only necessary cookies providing core functionality such as security, network management, and accessibility will be enabled. Click 'Find out more' for information on how to change your cookie settings.

Most of the previous content of this book has focused on obtaining the structures of membrane proteins. In this chapter we explore how those structures can be further used in two key ways. The first is their use in structure based drug design (SBDD) and the second is how they can be used to extend our understanding of their functional activity via the use of molecular dynamics. Both aspects now heavily rely on computations. This area is vast, and alas, too large to consider in depth in a single book chapter. Thus where appropriate we have referred the reader to recent reviews for deeper assessment of the field. We discuss progress via the use of examples from two main drug target areas; G-protein coupled receptors (GPCRs) and ion channels. We end with a discussion of some of the main challenges in the area.

Original publication




Journal article


Adv Exp Med Biol

Publication Date





161 - 181


Docking, G-protein coupled receptor, Glutamate receptor, Ion channels, Molecular dynamics, Simulation, Structure based drug design, Virtual screening, Drug Design, Drug Discovery, Forecasting, Histamine H3 Antagonists, Humans, Kinetics, Membrane Proteins, Models, Molecular, Molecular Docking Simulation, Molecular Dynamics Simulation, Molecular Targeted Therapy, Obesity, Orexin Receptors, Protein Binding, Protein Conformation, Receptors, G-Protein-Coupled, Receptors, Histamine, Receptors, Histamine H4, Receptors, Somatostatin, Serotonin 5-HT2 Receptor Agonists, Structure-Activity Relationship, Water