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  An information theory model of hydrophobic interactions

Hummer, G., Garde, S., García, A. E., Pohorille, A., & Pratt, L. R. (1996). An information theory model of hydrophobic interactions. Proceedings of the National Academy of Sciences of the United States of America, 93(17), 8951-8955. doi:10.1073/pnas.93.17.8951.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0009-137B-8 Version Permalink: https://hdl.handle.net/21.11116/0000-000B-9142-6
Genre: Journal Article

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Hummer, Gerhard1, Author                 
Garde, S.2, Author
García, A. E.2, Author
Pohorille, A.2, Author
Pratt, L. R.2, Author
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1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, USA, ou_persistent22              
2External Organizations, ou_persistent22              

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 Abstract: A molecular model of poorly understood hydrophobic effects is heuristically developed using the methods of information theory. Because primitive hydrophobic effects can be tied to the probability of observing a molecular-sized cavity in the solvent, the probability distribution of the number of solvent centers in a cavity volume is modeled on the basis of the two moments available from the density and radial distribution of oxygen atoms in liquid water. The modeled distribution then yields the probability that no solvent centers are found in the cavity volume. This model is shown to account quantitatively for the central hydrophobic phenomena of cavity formation and association of inert gas solutes. The connection of information theory to statistical thermodynamics provides a basis for clarification of hydrophobic effects. The simplicity and flexibility of the approach suggest that it should permit applications to conformational equilibria of nonpolar solutes and hydrophobic residues in biopolymers.

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Language(s): eng - English
 Dates: 1995-12-131996-02-271996-08
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1073/pnas.93.17.8951
BibTex Citekey: hummer_information_1996
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Title: Proceedings of the National Academy of Sciences of the United States of America
  Other : PNAS
  Other : Proceedings of the National Academy of Sciences of the USA
  Abbreviation : Proc. Natl. Acad. Sci. U. S. A.
Source Genre: Journal
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Publ. Info: Washington, D.C. : National Academy of Sciences
Pages: - Volume / Issue: 93 (17) Sequence Number: - Start / End Page: 8951 - 8955 Identifier: ISSN: 0027-8424
CoNE: https://pure.mpg.de/cone/journals/resource/954925427230