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  Hydrophobic Force Field as a Molecular Alternative to Surface-Area Models

Hummer, G. (1999). Hydrophobic Force Field as a Molecular Alternative to Surface-Area Models. Journal of the American Chemical Society, 121(26), 6299-6305. doi:10.1021/ja984414s.

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 Creators:
Hummer, Gerhard1, Author                 
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1Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico, USA, ou_persistent22              

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 Abstract: An effective force field for hydrophobic interactions is developed based on a modified potential-of-mean-force (PMF) expansion of the effective many-body interactions between nonpolar molecules in water. For the simplest nonpolar solutes in water, hard particles, the modified PMF expansion is exact in both limiting cases of infinite separation and perfect overlap. The hydrophobic interactions are parametrized by using the information-theory model of hydrophobic hydration. The interactions between nonpolar solutes are short-ranged and can be evaluated efficiently on a computer. The force field is compared with simulation data for alkane conformational equilibria in water as well as a model for the formation of a hydrophobic core of a protein. The modified PMF expansion can be extended to solutes with attractive interactions. The observed accuracy, computational efficiency, and atomic detail of the model suggest that this simple hydrophobic force field can lead to a molecular alternative for phenomenological surface-area models with applications in ligand-binding and protein-folding studies.

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Language(s): eng - English
 Dates: 1999-04-291998-12-281999-06-191999-07
 Publication Status: Issued
 Pages: 7
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/ja984414s
BibTex Citekey: hummer_hydrophobic_1999
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Title: Journal of the American Chemical Society
  Other : JACS
  Abbreviation : J. Am. Chem. Soc.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 121 (26) Sequence Number: - Start / End Page: 6299 - 6305 Identifier: ISSN: 0002-7863
CoNE: https://pure.mpg.de/cone/journals/resource/954925376870