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

Journal Article · Tue Jun 28 00:00:00 EDT 2016 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.6b04082· OSTI ID:1259573

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

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.

View Journal Article

Cite

Export

Save

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

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

OSTI ID:: 1259573

Alternate ID(s):: OSTI ID: 1263514

Report Number(s):: SAND-2016-6544J

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Vol. 120 Journal Issue: 27; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 24 works

Citation information provided by
Web of Science

References (53)

Dewetting and Hydrophobic Interaction in Physical and Biological Systems Berne, Bruce J.; Weeks, John D.; Zhou, Ruhong Annual Review of Physical Chemistry, Vol. 60, Issue 1 https://doi.org/10.1146/annurev.physchem.58.032806.104445	journal	May 2009
Hydration of Kr(aq) in Dilute and Concentrated Solutions Chaudhari, Mangesh I.; Sabo, Dubravko; Pratt, Lawrence R. The Journal of Physical Chemistry B, Vol. 119, Issue 29 https://doi.org/10.1021/jp508866h	journal	September 2014
The Hydrophobic Interaction Franks, F. Water A Comprehensive Treatise https://doi.org/10.1007/978-1-4684-2958-9_1	book	January 1975
A Molecular Basis for Advanced Materials in Water Treatment Cygan, Randall T.; Brinker, C. Jeffrey; Nyman, May D. MRS Bulletin, Vol. 33, Issue 1 https://doi.org/10.1557/mrs2008.13	journal	January 2008
The Protein Folding Problem Richards, Frederic M. Scientific American, Vol. 264, Issue 1 https://doi.org/10.1038/scientificamerican0191-54	journal	January 1991
Role of attractive methane-water interactions in the potential of mean force between methane molecules in water Asthagiri, D.; Merchant, Safir; Pratt, Lawrence R. The Journal of Chemical Physics, Vol. 128, Issue 24 https://doi.org/10.1063/1.2944252	journal	June 2008
Hydrophobic Hydration from Car–Parrinello Simulations Kirchner, Barbara; Hutter, JÜRg; Kuo, I. -Feng W. International Journal of Modern Physics B, Vol. 18, Issue 14 https://doi.org/10.1142/S0217979204007241	journal	June 2004
Patterning Self-Assembled Monolayers: Applications in Materials Science Kumar, Amit; Biebuyck, Hans A.; Whitesides, George M. Langmuir, Vol. 10, Issue 5, p. 1498-1511 https://doi.org/10.1021/la00017a030	journal	May 1994
An information theory model of hydrophobic interactions. Hummer, G.; Garde, S.; Garcia, A. E. Proceedings of the National Academy of Sciences, Vol. 93, Issue 17 https://doi.org/10.1073/pnas.93.17.8951	journal	August 1996
The aggregation of methane in aqueous solution Mancera, R. L.; Buckingham, A. D.; Skipper, N. T. Journal of the Chemical Society, Faraday Transactions, Vol. 93, Issue 13 https://doi.org/10.1039/a608381a	journal	January 1997
Hydrophobic silica membranes for gas separation de Vos, Renate M.; Maier, Wilhelm F.; Verweij, Henk Journal of Membrane Science, Vol. 158, Issue 1-2 https://doi.org/10.1016/S0376-7388(99)00035-6	journal	June 1999
Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding Garde, Shekhar; Hummer, Gerhard; García, Angel E. Physical Review Letters, Vol. 77, Issue 24 https://doi.org/10.1103/PhysRevLett.77.4966	journal	December 1996
Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water Hummer, Gerhard; Garde, Shekhar Physical Review Letters, Vol. 80, Issue 19 https://doi.org/10.1103/PhysRevLett.80.4193	journal	May 1998
Benzene-benzene interaction in aqueous solution Rossky, Peter J.; Friedman, Harold L. The Journal of Physical Chemistry, Vol. 84, Issue 6 https://doi.org/10.1021/j100443a005	journal	March 1980
Interactions and structure of poly(dimethylsiloxane) at silicon dioxide surfaces: Electronic structure and molecular dynamics studies Tsige, Mesfin; Soddemann, Thomas; Rempe, Susan B. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1545091	journal	March 2003
Loop-closure principles in protein folding Weikl, Thomas R. Archives of Biochemistry and Biophysics, Vol. 469, Issue 1 https://doi.org/10.1016/j.abb.2007.06.018	journal	January 2008
Contrasting Nonaqueous against Aqueous Solvation on the Basis of Scaled-Particle Theory Ashbaugh, Henry S.; Pratt, Lawrence R. The Journal of Physical Chemistry B, Vol. 111, Issue 31 https://doi.org/10.1021/jp071969d	journal	August 2007
CO ₂ solvation free energy using quasi-chemical theory Jiao, Dian; Rempe, Susan B. The Journal of Chemical Physics, Vol. 134, Issue 22 https://doi.org/10.1063/1.3598470	journal	June 2011
Molecular studies of the structural properties of hydrogen gas in bulk water Sabo, D.; Rempe, S. B.; Greathouse, J. A. Molecular Simulation, Vol. 32, Issue 3-4 https://doi.org/10.1080/08927020600728621	journal	March 2006
Effects of solute–solvent attractive forces on hydrophobic correlations Pratt, Lawrence R.; Chandler, David The Journal of Chemical Physics, Vol. 73, Issue 7 https://doi.org/10.1063/1.440541	journal	October 1980
How to apply the Kirkwood–Buff theory to individual species in salt solutions Schnell, Sondre K.; Englebienne, Pablo; Simon, Jean-Marc Chemical Physics Letters, Vol. 582 https://doi.org/10.1016/j.cplett.2013.07.043	journal	September 2013
Hydrophobic Effects and Modeling of Biophysical Aqueous Solution Interfaces Pratt, Lawrence R.; Pohorille, Andrew Chemical Reviews, Vol. 102, Issue 8 https://doi.org/10.1021/cr000692+	journal	July 2002
Kirkwood–Buff Integrals for Finite Volumes Krüger, Peter; Schnell, Sondre K.; Bedeaux, Dick The Journal of Physical Chemistry Letters, Vol. 4, Issue 2 https://doi.org/10.1021/jz301992u	journal	December 2012
A Monte Carlo simulation of the hydrophobic interaction Pangali, C.; Rao, M.; Berne, B. J. The Journal of Chemical Physics, Vol. 71, Issue 7 https://doi.org/10.1063/1.438701	journal	January 1979
Molecular hydrogen solvated in water – A computational study Śmiechowski, Maciej The Journal of Chemical Physics, Vol. 143, Issue 24 https://doi.org/10.1063/1.4938571	journal	December 2015
The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins Hummer, G.; Garde, S.; Garcia, A. E. Proceedings of the National Academy of Sciences, Vol. 95, Issue 4 https://doi.org/10.1073/pnas.95.4.1552	journal	February 1998
Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water Chaudhari, M. I.; Pratt, L. R.; Paulaitis, M. E. The Journal of Physical Chemistry B, Vol. 119, Issue 29 https://doi.org/10.1021/jp504244x	journal	August 2014
Areas, Volumes, Packing, and Protein Structure Richards, F. M. Annual Review of Biophysics and Bioengineering, Vol. 6, Issue 1 https://doi.org/10.1146/annurev.bb.06.060177.001055	journal	June 1977
The hydrophobic effect and the organization of living matter Tanford, C. Science, Vol. 200, Issue 4345 https://doi.org/10.1126/science.653353	journal	June 1978
Molecular dynamics study of the hydrophobic interaction in an aqueous solution of krypton Watanabe, Kyoko; Andersen, Hans C. The Journal of Physical Chemistry, Vol. 90, Issue 5 https://doi.org/10.1021/j100277a019	journal	February 1986
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method Kumar, Shankar; Rosenberg, John M.; Bouzida, Djamal Journal of Computational Chemistry, Vol. 13, Issue 8 https://doi.org/10.1002/jcc.540130812	journal	October 1992
Stable Biomimetic Super-Hydrophobic Engineering Materials Guo, Zhiguang; Zhou, Feng; Hao, Jingcheng Journal of the American Chemical Society, Vol. 127, Issue 45 https://doi.org/10.1021/ja0547836	journal	November 2005
Osmotic Second Virial Coefficient of Methane in Water Koga, K. The Journal of Physical Chemistry B, Vol. 117, Issue 41 https://doi.org/10.1021/jp4085298	journal	October 2013
Solvent Structure and Hydrophobic Solutions Chan, D. Y. C.; Mitchell, D. J.; Ninham, B. W. Water: A Comprehensive Treatise https://doi.org/10.1007/978-1-4684-8018-4_5	book	January 1979
Interfacial phenomena in gas hydrate systems Aman, Zachary M.; Koh, Carolyn A. Chemical Society Reviews, Vol. 45, Issue 6 https://doi.org/10.1039/C5CS00791G	journal	January 2016
Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D. The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09552	journal	November 2015
A prototype hydrophobic interaction. The dimerization of benzene in water Tucker, Edwin E.; Christian, Sherril D. The Journal of Physical Chemistry, Vol. 83, Issue 3 https://doi.org/10.1021/j100466a026	journal	February 1979
Theory of Hydrophobic Effects Pratt, L. R. Annual Review of Physical Chemistry, Vol. 36, Issue 1 https://doi.org/10.1146/annurev.pc.36.100185.002245	journal	October 1985
Communication: Direct observation of a hydrophobic bond in loop closure of a capped (–OCH2CH2–)n oligomer in water Chaudhari, Mangesh I.; Pratt, Lawrence R.; Paulaitis, Michael E. The Journal of Chemical Physics, Vol. 133, Issue 23 https://doi.org/10.1063/1.3521484	journal	December 2010
Molecular Realism in Default Models for Information Theories of Hydrophobic Effects Gomez, M. A.; Pratt, L. R.; Hummer, G. The Journal of Physical Chemistry B, Vol. 103, Issue 18 https://doi.org/10.1021/jp990337r	journal	May 1999
Theory of the hydrophobic effect Pratt, Lawrence R.; Chandler, David The Journal of Chemical Physics, Vol. 67, Issue 8 https://doi.org/10.1063/1.435308	journal	October 1977
Long-ranged contributions to solvation free energies from theory and short-ranged models Remsing, Richard C.; Liu, Shule; Weeks, John D. Proceedings of the National Academy of Sciences, Vol. 113, Issue 11 https://doi.org/10.1073/pnas.1521570113	journal	February 2016
M OLECULAR T HEORY OF H YDROPHOBIC E FFECTS : “She is too mean to have her name repeated.” Pratt, Lawrence R. Annual Review of Physical Chemistry, Vol. 53, Issue 1 https://doi.org/10.1146/annurev.physchem.53.090401.093500	journal	October 2002
Deblurred Observation of the Molecular Structure of an Oil−Water Interface Ashbaugh, Henry S.; Pratt, Lawrence R.; Paulaitis, Michael E. Journal of the American Chemical Society, Vol. 127, Issue 9 https://doi.org/10.1021/ja042600u	journal	March 2005
Molecular-scale hydrophobic interactions between hard-sphere reference solutes are attractive and endothermic Chaudhari, M. I.; Holleran, S. A.; Ashbaugh, H. S. Proceedings of the National Academy of Sciences, Vol. 110, Issue 51 https://doi.org/10.1073/pnas.1312458110	journal	December 2013
Temperature and Pressure Dependence of Methane Correlations and Osmotic Second Virial Coefficients in Water Ashbaugh, Henry S.; Weiss, Katie; Williams, Steven M. The Journal of Physical Chemistry B, Vol. 119, Issue 20 https://doi.org/10.1021/acs.jpcb.5b02056	journal	May 2015
Corrosion inhibition using superhydrophobic films Barkhudarov, Philip M.; Shah, Pratik B.; Watkins, Erik B. Corrosion Science, Vol. 50, Issue 3 https://doi.org/10.1016/j.corsci.2007.10.005	journal	March 2008
Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water Sabo, Dubravko; Varma, Sameer; Martin, Marcus G. The Journal of Physical Chemistry B, Vol. 112, Issue 3 https://doi.org/10.1021/jp075459v	journal	January 2008
Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids Pratt, L. R.; Garde, S.; Hummer, G. New Approaches to Problems in Liquid State Theory https://doi.org/10.1007/978-94-011-4564-0_23	book	January 1999
Hydrophobic microporous silica membranes for gas separation and membrane reactors Giessler, Sabine; Da Costa, Joao C. Diniz; Lu, G. Q. Series on Chemical Engineering https://doi.org/10.1142/9781860946561_0009	book	November 2004
Ab Initio Study of Hydrogen Storage in Water Clathrates Clawson, Jacalyn S.; Cygan, Randall T.; Alam, Todd M. Journal of Computational and Theoretical Nanoscience, Vol. 7, Issue 12 https://doi.org/10.1166/jctn.2010.1648	journal	December 2010
A scaled particle theory of aqueous and nonaqueous solutions Pierotti, Robert A. Chemical Reviews, Vol. 76, Issue 6 https://doi.org/10.1021/cr60304a002	journal	December 1976
Is Water the Universal Solvent for Life? Pohorille, A.; Pratt, L. R. Origins of Life and Evolution of Biospheres, Vol. 42, Issue 5 https://doi.org/10.1007/s11084-012-9301-6	journal	October 2012

Similar Records

Role of Solute Attractive Forces in the Atomic-Scale Theory of Hydrophobic Effects

Journal Article · Wed May 16 00:00:00 EDT 2018 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1259573

Gao, Ang; Tan, Liang; Chaudhari, Mangesh I.; +4 more

Molecular theory and the effects of solute attractive forces on hydrophobic interactions

Journal Article · Tue Dec 22 00:00:00 EST 2015 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1259573

Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; +2 more

Hydrophobic force field as molecular alternative to surface-area models

Journal Article · Wed Jul 07 00:00:00 EDT 1999 · Journal of the American Chemical Society · OSTI ID:1259573

Hummer, G

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

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

Citation Formats

References (53)

Similar Records

Related Subjects