Hydrophobie hydration: Inhomogeneous water structure near nonpolar molecular solutes

Shekhar Garde, Gerhard Hummer, Angel E. García, Lawrence R. Pratt, Michael Paulaitis

Research output: Contribution to journalArticle

Abstract

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 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.

Original languageEnglish (US)
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume53
Issue number5 SUPPL. A
StatePublished - 1996
Externally publishedYes

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Hydration
hydration
solutes
Water
Proximity
Molecular Conformation
water
proximity
Approximation
approximation
Molecules
Decompose
Predict
Prediction
Alternatives
decomposition
Demonstrate
expansion
predictions
molecules

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Mathematical Physics
  • Condensed Matter Physics
  • Physics and Astronomy(all)

Cite this

Hydrophobie hydration : Inhomogeneous water structure near nonpolar molecular solutes. / Garde, Shekhar; Hummer, Gerhard; García, Angel E.; Pratt, Lawrence R.; Paulaitis, Michael.

In: Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 53, No. 5 SUPPL. A, 1996.

Research output: Contribution to journalArticle

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