|Class of 1998
Graduated in 2004
|Lab: Teresa Head-Gordon
Structural and Dynamic Properties of Water During Protein Folding and Ligand Binding
The importance of the solvent in protein folding and some of its effects are well recognized, for example in the formation of a hydrophobic core. Significant long range forces, attributed to the energy required to reorganize the hydrogen bonding network of the solvent as surfaces come closer together, have been observed in the association of lipid bi-layers and protein complexes such as collagen fibers. The "hydration force" is distance dependant and may be repulsive or attractive depending on the chemical nature of the surfaces. What is less well known is the strength and length scales of interactions involving hydration forces when the surfaces are on the size scale of segments of secondary structure or individual amino-acid side chains. Directly measuring the role of hydration in protein folding, dynamics and ligand binding has proven to be difficult and experimental techniques which probe hydration forces are under-represented. Using x-ray solution scattering to capture structural information, quasi-elastic neutron scattering to capture dynamics information and computer simulations to develop a better understanding of both measurements, we have begun to unwind the complex nature of water on a molecular scale.
The role of hydration in protein folding continues to be an unknown entity. An experimentally derived energy term for hydration would improve the accuracy of ab-initio protein folding algorithms such as those used in CASP. In addition the continuation of connecting molecular dynamics simulations to experimental results will improve models used.
- G. Hura, D Russo, R. Glaser, and T. Head-Gordon , Matthias Krack and M. Parrinello. Water Structure as a Function of Temperature from x-ray Scattering Experiments and Ab Inition Molecular dynamics. Phys Chem Chem Phys (2003) , 5, 1981-1991
- T. Head-Gordon and G. Hura (2002). Water Structure from scattering experiments and simulation. Invited review article for Chemical Reviews, Chemical Reviews 102, 2651-2670.
- G. Hura, J. Sorenson, R.M. Glaeser & T. Head-Gordon (2000). A high-quality x-ray scattering experiment on liquid water at ambient conditions. J. Chem. Phys. 113, 9140-9148.
- J. Sorenson, G. Hura, R.M. Glaeser & T. Head-Gordon (2000). What can x-ray scattering tell us about the radial distribution functions of water? J. Chem. Phys. 113, 9149-9161.
- G. Hura, J. M. Sorenson, R. M. Glaeser & T. Head-Gordon (1999). Solution x-ray scattering as a probe of hydration-dependent structuring of aqueous solutions. Perspectives in Drug Discovery. 17, 97-118.
- J. M. Sorenson, G. Hura, A, K, Soper, A. Pertsemlidis & T. Head-Gordon (1999). Determining the role of hydration forces in protein folding. Invited Feature Article for J. Phys. Chem. B 103, 5413-5426.