The Welborn Group

Dynamic allostery in proteins

Many biological processes, including enzymatic catalysis and ion permeation through ion channels, rely on allosteric regulation. This allosteric control stems from a change (binding of a drug, mutation, …) at a site other than the active site that modifies the shape and activity of the protein. However, the nature and extent of the coupling between the active and allosteric sites is not well understood. In some cases, coupling pathways (characterized by residue networks) have been identified, suggesting that allostery occurs through conformational fluctuations. This immediately raises the question of how/whether conformational fluctuations contribute to allostery in environments where protein dynamics are constrained or limited. 

Water dynamics in mammalian bone

Bone’s unique properties stem from the hierarchical organization of a mineral (hydroxyapatite) and an organic (collagen) phase across multiple length scales. A key player in the integration of the organic and inorganic components of bone is water, which constitutes about 10% of mammalian bone tissues and has recently been shown to surpass mineral density as a clinical marker of fracture risk. While a physical picture of the role of water in binding the collagen to the mineral phase of bone is emerging, a molecular understanding of the interactions between hydroxyapatite, collagen and water is a frontier area of research. We contribute to the molecular understanding of the organization of organic and inorganic materials in bone by investigating the effects of confinement, collagen conformation and ionic concentration on water dynamics at the interface.

Polymer design for metal chelation

Ranging from pollutants to rare elements for energy applications, metal ions are a prime target for extraction. One approach to this problem involves the design of polymers with high binding affinity to a given ion. Modelling can assist the design of such polymers by providing a fundamental understanding of the polymer-ion interaction at multiple time and length scales.