Two aspects of simulating disorder

Abstract: Histatin 5, an intrinsically disordered protein (IDP) found in the saliva, has been investigated in two studies, and in two different perspectives. In the first study, the structural properties of a conjugated histatin 5 fragment is characterized in an effort to explain its enhanced fungicidal properties. It was discovered that the conjugated molecule, spermidine, does not affect the conformation of the histatin 5 fragment, and that spermidine most likely protrudes from the protein and thus becomes more easily accessible for transport molecules. In the second study, histatin 5 was instead used as a model IDP to investigate the viability and accuracy of selected force fields used for simulating IDPs. The temperature dependence of the structural properties was studied, and it was concluded that the force fields for IDP simulations used in this study were not able to capture the temperature-induced structural changes of histatin 5.