Dynamics of water around intrinsically disordered proteins

Water makes important contributions to protein dynamics, function and folding. While coupled water-structured protein dynamics has been studied for some time, less is known about dynamics of water around intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs). Results of several studies have indicated water dynamics around IDPs to be more restricted than around structured proteins of similar size, but reasons for this difference are less clear. I will discuss computational studies of water around several IDPs and structured proteins of similar size, and companion megahertz-to-terahertz dielectric spectroscopic measurements [1], which together provide a detailed picture of the extent to which dynamics of water around IDPs is more restricted as well as its origins. I will also discuss more recent computational studies of water around IDRs of a small ubiquitin-like modifier (SUMO-1) protein where we compare dynamics of water exposed to IDRs and structural elements of the protein.

[1] K. M. Reid, A. K. Singh, C. R. Bikash, J. Wei, Y. Tal-Gan, N. Q. Vinh, D. M. Leitner, Biophys. J. 121, 540 - 551 (2022)