Statistical Analyses of Hydrophobic Interactions: A Mini-Review

Pratt, Lawrence R.; Chaudhari, Mangesh I.; Rempe, Susan B.

doi:10.1021/acs.jpcb.6b04082

Title: Statistical Analyses of Hydrophobic Interactions: A Mini-Review

Abstract

Here this review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. First, the inverse temperature phenomenology of hydrophobic interactions, i.e., strengthening of hydrophobic bonds with increasing temperature, is decisively exhibited by hydrophobic interactions between atomic-scale hard sphere solutes in water. Second, inclusion of attractive interactions associated with atomic-size hydrophobic reference cases leads to substantial, nontrivial corrections to reference results for purely repulsive solutes. Hydrophobic bonds are weakened by adding solute dispersion forces to treatment of reference cases. The classic statistical mechanical theory for those corrections is not accurate in this application, but molecular quasi-chemical theory shows promise. Lastly, because of the masking roles of excluded volume and attractive interactions, comparisons that do not discriminate the different possibilities face an interpretive danger.

Authors:

Pratt, Lawrence R. ^[1]; Chaudhari, Mangesh I. ^[2]; Rempe, Susan B. ^[2]

Department of Chemical and Biomolecular Engineering, Tulane University, New Orleans, Louisiana 70118, United States
Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States

Publication Date:: 2016-06-28

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1259573

Alternate Identifier(s):: OSTI ID: 1263514

Report Number(s):: SAND-2016-6544J
Journal ID: ISSN 1520-6106

Grant/Contract Number:: AC04-94AL85000; AC52-06NA25396

Resource Type:: Published Article

Journal Name:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

Additional Journal Information:: Journal Name: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry Journal Volume: 120 Journal Issue: 27; Journal ID: ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Pratt, Lawrence R., Chaudhari, Mangesh I., and Rempe, Susan B.. Statistical Analyses of Hydrophobic Interactions: A Mini-Review.  United States: N. p., 2016. 
Web.  doi:10.1021/acs.jpcb.6b04082.

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                    Pratt, Lawrence R., Chaudhari, Mangesh I., & Rempe, Susan B.. Statistical Analyses of Hydrophobic Interactions: A Mini-Review.  United States.  https://doi.org/10.1021/acs.jpcb.6b04082

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                    Pratt, Lawrence R., Chaudhari, Mangesh I., and Rempe, Susan B.. Tue .  
"Statistical Analyses of Hydrophobic Interactions: A Mini-Review".  United States.  https://doi.org/10.1021/acs.jpcb.6b04082.

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@article{osti_1259573,

  title        = {Statistical Analyses of Hydrophobic Interactions: A Mini-Review},

  author       = {Pratt, Lawrence R. and Chaudhari, Mangesh I. and Rempe, Susan B.},

  abstractNote = {Here this review focuses on the striking recent progress in solving for hydrophobic interactions between small inert molecules. We discuss several new understandings. First, the inverse temperature phenomenology of hydrophobic interactions, i.e., strengthening of hydrophobic bonds with increasing temperature, is decisively exhibited by hydrophobic interactions between atomic-scale hard sphere solutes in water. Second, inclusion of attractive interactions associated with atomic-size hydrophobic reference cases leads to substantial, nontrivial corrections to reference results for purely repulsive solutes. Hydrophobic bonds are weakened by adding solute dispersion forces to treatment of reference cases. The classic statistical mechanical theory for those corrections is not accurate in this application, but molecular quasi-chemical theory shows promise. Lastly, because of the masking roles of excluded volume and attractive interactions, comparisons that do not discriminate the different possibilities face an interpretive danger.},

  doi          = {10.1021/acs.jpcb.6b04082},

  journal      = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},

  number       = 27,

  volume       = 120,

  place        = {United States},

  year         = {2016},

  month        = {6}

}

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Similar Records

Title: Statistical Analyses of Hydrophobic Interactions: A Mini-Review

Abstract

Citation Formats

Dewetting and Hydrophobic Interaction in Physical and Biological Systems journal, May 2009

Hydration of Kr(aq) in Dilute and Concentrated Solutions journal, September 2014

A Molecular Basis for Advanced Materials in Water Treatment journal, January 2008

The Protein Folding Problem journal, January 1991

Role of attractive methane-water interactions in the potential of mean force between methane molecules in water journal, June 2008

Hydrophobic Hydration from Car–Parrinello Simulations journal, June 2004

Patterning Self-Assembled Monolayers: Applications in Materials Science journal, May 1994

An information theory model of hydrophobic interactions. journal, August 1996

The aggregation of methane in aqueous solution journal, January 1997

Hydrophobic silica membranes for gas separation journal, June 1999

Benzene-benzene interaction in aqueous solution journal, March 1980

Interactions and structure of poly(dimethylsiloxane) at silicon dioxide surfaces: Electronic structure and molecular dynamics studies journal, March 2003

Loop-closure principles in protein folding journal, January 2008

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Effects of solute–solvent attractive forces on hydrophobic correlations journal, October 1980

How to apply the Kirkwood–Buff theory to individual species in salt solutions journal, September 2013

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A Monte Carlo simulation of the hydrophobic interaction journal, January 1979

Molecular hydrogen solvated in water – A computational study journal, December 2015

The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins journal, February 1998

Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water journal, August 2014

Areas, Volumes, Packing, and Protein Structure journal, June 1977

The hydrophobic effect and the organization of living matter journal, June 1978

Molecular dynamics study of the hydrophobic interaction in an aqueous solution of krypton journal, February 1986

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method journal, October 1992

Stable Biomimetic Super-Hydrophobic Engineering Materials journal, November 2005

Osmotic Second Virial Coefficient of Methane in Water journal, October 2013

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions journal, November 2015

A prototype hydrophobic interaction. The dimerization of benzene in water journal, February 1979

Theory of Hydrophobic Effects journal, October 1985

Communication: Direct observation of a hydrophobic bond in loop closure of a capped (–OCH2CH2–)n oligomer in water journal, December 2010

Molecular Realism in Default Models for Information Theories of Hydrophobic Effects journal, May 1999

Theory of the hydrophobic effect journal, October 1977

Long-ranged contributions to solvation free energies from theory and short-ranged models journal, February 2016

M OLECULAR T HEORY OF H YDROPHOBIC E FFECTS : “She is too mean to have her name repeated.” journal, October 2002

Deblurred Observation of the Molecular Structure of an Oil−Water Interface journal, March 2005

Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic journal, December 2013

Temperature and Pressure Dependence of Methane Correlations and Osmotic Second Virial Coefficients in Water journal, May 2015

Corrosion inhibition using superhydrophobic films journal, March 2008

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water journal, January 2008

Ab Initio Study of Hydrogen Storage in Water Clathrates journal, December 2010

A scaled particle theory of aqueous and nonaqueous solutions journal, December 1976

Is Water the Universal Solvent for Life? journal, October 2012

Dewetting and Hydrophobic Interaction in Physical and Biological Systems
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Hydration of Kr(aq) in Dilute and Concentrated Solutions
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A Molecular Basis for Advanced Materials in Water Treatment
journal, January 2008

The Protein Folding Problem
journal, January 1991

Role of attractive methane-water interactions in the potential of mean force between methane molecules in water
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Hydrophobic Hydration from Car–Parrinello Simulations
journal, June 2004

Patterning Self-Assembled Monolayers: Applications in Materials Science
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An information theory model of hydrophobic interactions.
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The aggregation of methane in aqueous solution
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Hydrophobic silica membranes for gas separation
journal, June 1999

Benzene-benzene interaction in aqueous solution
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Interactions and structure of poly(dimethylsiloxane) at silicon dioxide surfaces: Electronic structure and molecular dynamics studies
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Loop-closure principles in protein folding
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Contrasting Nonaqueous against Aqueous Solvation on the Basis of Scaled-Particle Theory
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CO ₂ solvation free energy using quasi-chemical theory
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Molecular studies of the structural properties of hydrogen gas in bulk water
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How to apply the Kirkwood–Buff theory to individual species in salt solutions
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Hydrophobic Effects and Modeling of Biophysical Aqueous Solution Interfaces
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A Monte Carlo simulation of the hydrophobic interaction
journal, January 1979

Molecular hydrogen solvated in water – A computational study
journal, December 2015

The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins
journal, February 1998

Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water
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Areas, Volumes, Packing, and Protein Structure
journal, June 1977

The hydrophobic effect and the organization of living matter
journal, June 1978

Molecular dynamics study of the hydrophobic interaction in an aqueous solution of krypton
journal, February 1986

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
journal, October 1992

Stable Biomimetic Super-Hydrophobic Engineering Materials
journal, November 2005

Osmotic Second Virial Coefficient of Methane in Water
journal, October 2013

Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions
journal, November 2015

A prototype hydrophobic interaction. The dimerization of benzene in water
journal, February 1979

Theory of Hydrophobic Effects
journal, October 1985

Communication: Direct observation of a hydrophobic bond in loop closure of a capped (–OCH2CH2–)n oligomer in water
journal, December 2010

Molecular Realism in Default Models for Information Theories of Hydrophobic Effects
journal, May 1999

Theory of the hydrophobic effect
journal, October 1977

Long-ranged contributions to solvation free energies from theory and short-ranged models
journal, February 2016

M OLECULAR T HEORY OF H YDROPHOBIC E FFECTS : “She is too mean to have her name repeated.”
journal, October 2002

Deblurred Observation of the Molecular Structure of an Oil−Water Interface
journal, March 2005

Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic
journal, December 2013

Temperature and Pressure Dependence of Methane Correlations and Osmotic Second Virial Coefficients in Water
journal, May 2015

Corrosion inhibition using superhydrophobic films
journal, March 2008

Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water
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Ab Initio Study of Hydrogen Storage in Water Clathrates
journal, December 2010

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journal, December 1976

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