Hydrogen bonding between glutamine residues has been identified as playing an important role in the intermolecular association and aggregation of proteins. To establish the molecular mechanisms of glutamine interactions, neutron diffraction coupled with hydrogen/deuterium isotopic substitution in combination with computational modeling has been used to investigate the structure and hydration of glutamine in aqueous solution. The final structures obtained are consistent with the experimental data and provide insight into the hydrogen-bonding ability of glutamine. We find that the backbone of glutamine is able to coordinate more water molecules than the side chain, suggesting that charged groups on the glutamine molecule are more successful in attracting water than the dipole in the side chain. In both the backbone and the side chain, we find that the carbonyl groups interact more readily with water molecules than the amine groups. We find that glutamine-glutamine interactions are present, despite their low concentration in this dilute solution. This is evidenced through the occurrence of dimers of glutamine molecules in the solution, demonstrating the effective propensity of this molecule to associate through backbone-backbone, backbone-side chain, and side chain-side chain hydrogen bond interactions. The formation of dimers of glutamine molecules in such a dilute solution (30 mg/mL glutamine) may have implications in the aggregation of glutamine-rich proteins in neurological diseases where aggregation is prevalent.

The discovery by the Phoenix Lander of calcium and magnesium perchlorates in Martian soil samples has fueled much speculation that flows of perchlorate brines might be the cause of the observed channeling and weathering in the surface. Here, we study the structure of a mimetic of Martian water, magnesium perchlorate aqueous solution at its eutectic composition, using neutron diffraction in combination with hydrogen isotope labeling and empirical potential structure refinement. We find that the tetrahedral structure of water is heavily perturbed, the effect being equivalent to pressurizing pure water to pressures of order 2 GPa or more. The Mg2+ and ClO4 − ions appear charge-ordered, confining the water on length scales of order 9 Å, preventing ice formation at low temperature. This may explain the low evaporation rates and high deliquescence of these salt solutions, which are essential for stability within the low relative humidity environment of the Martian atmosphere.

Trehalose, commonly found in living organisms, is believed to help them survive severe environmental conditions, such as drought or extreme temperatures. With the aim of trying to understand these properties, two recent neutron scattering studies investigate the structure of trehalose water solutions but come to seemingly opposite conclusions. In the first study, which looks at two concentrations of trehalose-water mole ratios of 1:100 and 1:25, the conclusion is that trehalose hydrogen-bonds to water rather weakly and has a relatively minor impact on the structure of water in solution compared to bulk water. On the other hand, for the other, using a mole ratio of 1:38, the conclusion is that the water structure is rather substantially modified by the presence of trehalose and that the hydrogen bonding between water and trehalose hydroxyl groups is significant. In an attempt to try to understand the origin of these divergent views, which arise from similar but independent analyses of different neutron diffraction data, we have performed additional X-ray scattering experiments, which are highly sensitive to water structure, at the same trehalose-water concentrations used in the first study, and combined these with empirical potential structure refinement on the previously collected neutron data. The new analysis unequivocally confirms that trehalose does indeed have only a minor impact on the structure of water, at all three concentrations, and forms relatively weak hydrogen bonds with water. Far from being discrepant with the existing literature, our new analysis of the different datasets suggests a natural explanation for the increased glass-transition temperature of trehalose compared to other sugars and hence its enhanced effectiveness as a protectant against drought stress.

Glucose and mannose have a different degree of sweetness, implying different affinity to the sweet taste receptor. While the receptor structure is still undefined, there are several geometrical models for their binding mechanism. A detailed study of the hydration structure of sugars with known degree of sweetness is bound to provide information on the accuracy of such models. Our neutron diffraction study on the hydration of glucose and mannose show that both α- and β-glucose form strong hydrogen bonds with water, and that the steric hindrance of their first hydration shell matches the receptor geometrical model. The α-anomer of mannose has a similar, well-defined first hydration shell, but with fewer and weaker hydrogen bonds compared to glucose. Conversely, the hydration shell of β-mannose (reported as bitter) does not match the receptor geometrical model. These findings suggest a link between the hydration shell of sugars and their degree of sweetness.