Wide-angle X-ray scattering and molecular dynamics simulations of supercooled protein hydration water
Maddalena Bin, Rafat Yousif, Sharon Berkowicz, Sudipta Das, Daniel Schlesinger, Fivos Perakis
Abstract
, attributed to interatomic distances, exhibits temperature-dependent changes upon cooling. In the MD simulations it is possible to decompose the water and protein contributions and we observe that, while the protein component is nearly temperature independent, the hydration water peak shifts in a fashion similar to that of bulk water. The observed trends are analysed by using the water-water and water-protein radial distribution functions, which indicate changes in the local probability density of hydration water.
Topics & Concepts
SupercoolingMolecular dynamicsChemical physicsSmall-angle X-ray scatteringScatteringProtein dynamicsCrystallographyChemistryWater modelMaterials scienceThermodynamicsComputational chemistryPhysicsOpticsMaterial Dynamics and PropertiesProtein Structure and DynamicsProteins in Food Systems