Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes

Journal Article · Wed May 01 04:00:00 EDT 1996 · Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics

DOI:https://doi.org/10.1103/PhysRevE.53.R4310· OSTI ID:283836

Garde, S; Hummer, G; Garcia, A E; Pratt, L R; Paulaitis, M E ^[1]

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1. Theoretical Biology and Biophysics T-10, MS K710, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

A potential of mean force (PMF) expansion is used to predict the water structure near nonpolar solutes having different shapes and molecular conformations. The decomposition of {ital n}-particle PMFs into pair and triplet contributions describes well the hydration of those solutes consisting of nonbonded clusters, but not covalently bonded molecules. Alternative proximity approximations are devised based on the local dependence of the water structure on solute shape and excluded volume. Accurate predictions obtained using these proximity approximations demonstrate that water organization is only locally sensitive to structural details of nonpolar solutes. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 283836
• Journal Information: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Journal Name: Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics Journal Issue: 5 Vol. 53; ISSN 1063-651X; ISSN PLEEE8
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
HYDRATION
LIQUID STRUCTURE
MONTE CARLO METHOD
SENSITIVITY ANALYSIS
SIMULATION
SOLUTES
WATER