Probing Water Structure with Neutron Scattering and Computer Simulation
Mardi 18 octobre 2016 10:30
- Duree : 1 heure
Lieu : Science Building Room 036 - ESRF - 71 avenue des Martyrs - Grenoble
Orateur : John W. BRADY (Cornell University, Ithaca, NY USA)
The organization of solvent water molecules around a solute will in general involve both positional and orientational correlations with the specific chemical architecture of the solute, and thus will vary in its details from one molecule to the next. For biological solutes, this structuring can be quite complex, due to the complicated mix of chemical functionalities found in typical biopolymers, which frequently have polar or hydrogen bonding functional groups juxtaposed in close proximity to non-polar groups by the covalent topology of the molecule. In general, such complex molecular surfaces give rise to correspondingly complex solvent structuring patterns as the first shell water molecules attempt to simultaneously accommodate the hydration requirements of these differing groups. Traditionally, neutron scattering has been the preferred methodology for probing solvent structuring in aqueous solutions, but the complexity of biological solutes makes this approach problematic for biomolecules. A strategy for selective labeling, combined with molecular dynamics simulations, will be discussed for probing such structuring for moderate-sized biomolecules, and the functional and theoretical significance of this structuring will be discussed and illustrated for typical cases.
Contact : tellier@ill.fr
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