Aug 2026· Journal of Physical Chemistry A· Vol 130, pp. 6356 - 6366· 0 citations· 72 references
Medicine
Abstract
Hydrophobic hydration underpins processes central to chemistry, biology, and technology, from protein folding and molecular self-assembly to catalysis and nanomaterial dispersion. However, direct structural information on water surrounding large hydrophobic molecules remains scarce due to their very low solubility. Here, we overcome this limitation by using low-temperature vapor codeposition to form amorphous mixtures of water and anthracene, a hydrophobic “mini-graphene”. We then resolve the structure of anthracene’s first hydration shell by neutron diffraction. The linear polycyclic aromatic hydrocarbon induces distinct structural motifs in its hydration shell. Water molecules above and below the outer aromatic rings exhibit one broken water–water hydrogen bond enabling weak O–H···π interactions with the solute, while a pronounced “dewetting” effect emerges at the central ring. These findings provide experimentally constrained structural insights into the hydration around a large hydrophobe under conditions where conventional liquid-state experiments are not feasible.
Water is crucial for life, mediating intermolecular interactions that govern protein stability, molecular recognition, and biological function. While insights into protein hydration have been obtained using spectroscopic, scattering, and computational approaches, direct real-space visualization of hydration architectur...
A. Yurtsever, Fabio Priante, Lin-Hao Sun et al.· Nature Communications· 0 citations
Water’s unique solvating properties and its interactions with hydrophobic surfaces play crucial roles in various chemical processes ranging from self-assembly to phase separation. This study investigates the structure and hydrogen bonding of water in ternary solvent systems composed of water, a cosolvent (acetone, dime...
Binish Ashfaq, Chun-Ting Lin, Paul S. Cremer et al.· Journal of the American Chem...· 0 citations
Water plays an active role in organic chemistry, yet the number of explicit water molecules required to describe the local solvation environment of small organic substrates remains poorly established. Herein, we examine the solvation of five small polar hydrogen-bond (HB) acceptors using explicit molecular clusters con...
Eduardo Romero-Montalvo, Jesús Iván Salazar-Barrientos, J. M. Guevara-Vela et al.· Molecules· 0 citations
The hydrophobic effect is often considered a major driving force for molecular recognition in water, whether through classical desolvation of nonpolar surfaces or through the release of confined high-energy water from host cavities. However, the interplay between protonation, ion–dipole interactions, and hydration rema...
E. Zaorska, Natasza Jakubik, David A. Rincón et al.· Journal of Physical Chemistr...· 0 citations
