Chapter 8: Computational Studies of Receptors

© The Royal Society of Chemistry 2017. Cell surface receptors are the principle molecules by which communication is managed between cells. They are essential, for example, in the transmission of neuronal signals in the brain and central nervous system. The propagation of the signal involves conformational changes in the receptor that can sometimes be quite large. Thus, as they are inherently dynamic molecules, computational methods such as normal modes and molecular dynamics are ideally suited to studying receptors in atomistic detail and can provide unique insight that would otherwise be impossible to obtain. In this chapter, we illustrate, with some recent examples, the various approaches that have been taken in recent years and the kind of information that can be gleaned. As computer power continues to increase, so will the scale and sophistication of the problems that these methods can address.