Abstract
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.
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Acknowledgments
MA is supported by the EPSRC and Evotec via the Systems Approaches to Biomedical Sciences Doctoral Training Centre. Philip C. Biggin acknowledges support from the BBSRC and MRC.
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Biggin, P.C., Aldeghi, M., Bodkin, M.J., Heifetz, A. (2016). Beyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties. In: Moraes, I. (eds) The Next Generation in Membrane Protein Structure Determination. Advances in Experimental Medicine and Biology, vol 922. Springer, Cham. https://doi.org/10.1007/978-3-319-35072-1_12
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