Galaxy clusters are the most massive collapsed structures in the Universe and their properties offer a crucial insight into the formation of structure. High quality observational data is forthcoming with ongoing and upcoming surveys, but simulations are needed to provide robust theoretical predictions for comparison, as well mock data for testing observational techniques. Numerical simulations are now able to accurately model a range of astrophysical processes. This is highlighted in the BAHAMAS and MACSIS simulations, which have successfully reproduced the observed scaling relations of galaxy clusters. We use these simulations to quantify the impact baryons have on the mass distribution within galaxy clusters, as well as the bias in X-ray and weak lensing mass estimates. It is shown that baryons have only a minor affect on the spins, shape and density profiles of galaxy clusters and they have no significant impact on the bias in weak lensing mass estimates. When using spectroscopic temperatures and densities, the X-ray hydrostatic mass bias decreases as a function of mass, leading to a bias of ~40% for clusters with M_500 > 10^15 solar masses. In the penultimate chapter, we use the EAGLE and C-EAGLE simulations to construct more realistic mock cluster observations. The EAGLE simulations have been shown to successfully reproduce the properties of field galaxies and they are complemented by the C-EAGLE project, which extends this work to the cluster scale. We use these simulations to construct a cluster lightcone that accounts for the impact of uncorrelated large scale structure on cluster observables, including weak lensing mass estimates, the Sunyaev-Zel'dovich parameter and X-ray luminosity.