GROUP ZAGROVIC | Biochemistry & Biophysics, Structural & Computational Biology
Computational Biophysics of Macromolecules
The intrinsically disordered regions in nudix hydrolaze of the bacterium D. radiodurans may be an important component in the bacterium's adaptation to desiccation (Awile et al. PLOS Comp. Bio, 6, 2010).
The function of biomolecules arises from the interplay between their structure, dynamics and interactions with the environment. We explore this principle through the use of computational and theoretical methods, such as molecular dynamics (MD) simulations, in close collaboration with experimentalists. Specifically, we are interested in the role of dynamics and conformational entropy in non-covalent protein interactions. Frequently, a change in conformational entropy of binding partners may be enough to alter their functional state without any associated rearrangement of their average...