Sang-Kyu Kim, Min-Woo Jo, Seon-Ha Kim
Health-related quality of life by allergy symptoms in elementary school students
Health and quality of life outcomes
waters unique thermophysical properties mediates aqueous interactions solutes long interpreted terms collective molecular structure seminal work errington debenedetti nature2001 409 318321 revealed striking hierarchy relationships among thermodynamic dynamic structural properties water motivating many efforts understand 1 measures water structure connected different experimentally accessible macroscopic responses 2 many structural metrics adequate describe collective structural behavior water diffusivity constitutes particularly interesting experimentally accessible equilibrium property investigate relationships advanced nmr techniques allow measurement bulk local water dynamics nanometer proximity molecules interfaces suggesting enticing possibility measuring local diffusivities report water structure apply statistical learning methods discover persistent structuredynamic correlations across variety simulated aqueous mixtures alcoholwater polypeptoidwater systems investigate variety molecular water structure metrics find unsupervised statistical learning algorithm namely sequential feature selection identifies two three independent structural metrics sufficient predict water selfdiffusivity accurately surprisingly translational diffusivity water across mixed systems studied strongly correlated measure tetrahedral order given waters triplet angle distribution also identify separate small number structural metrics well predict important thermodynamic property excess chemical potential idealized methanesized hydrophobe water ultimately offer bayesian method inferring water structure using structuredynamics linear regression models experimental overhauser dynamic nuclear polarization odnp measurements water selfdiffusivity study thus quantifies relationships among several distinct structural order parameters water statistical learning reveals potential leverage molecular structure predict fundamental thermophysical properties turn findings suggest framework solving inverse problem inferring waters molecular structure using experimental measurements odnp studies probe local water properties