Hydration thermodynamics governs folding, binding and self-assembly. We build a molecular picture of how water organises around solutes, surfaces and inside biological cavities — and validate it against experiment.
We quantified the structural order of water around hydrophobic solutes and its length-scale dependence (J. Phys. Chem. B, 2015), the order–disorder crossover between small spherical solutes and extended alcohols (ACS Omega, 2022), and asked rigorously how far ‘bulk’ water really is from an interface (J. Phys. Chem. B, 2022).
We mapped bulk-like versus interfacial water inside AOT reverse micelles and water-in-oil nanodroplets (Phys. Chem. Chem. Phys., 2016) and the structural and dynamical heterogeneity of water trapped inside the light-driven sodium pump KR2 rhodopsin (J. Chem. Phys., 2021).
Hand-in-hand with experimentalists, we linked solvation structure to two-dimensional infrared spectroscopy of water–DMSO mixtures (J. Phys. Chem. Lett., 2017), to nitrile vibrational frequencies as local electrostatic probes of peptides and proteins (J. Phys. Chem. B, 2016), and to the red solvatochromic shift of the fluorogenic RNA Spinach aptamer (J. Phys. Chem. B, 2017).