Molecular dynamics (MD) simulations provide an approach to avoid many of the issues associated with biophysical assays . For instance, fragments can be restrained to their binding sites, and they can be grown in silico for further analysis before committing resources to synthesis and assays . There are multiple computational methods available to determine the binding affinity of a fragment , but there is a need for protocols that aim to assess the allosteric effects of fragment. Computational methods that do so would be useful to prioritise selection of fragments for follow-up elaboration.