Subject: Surfactant simulations

From: <[email-masked]>
Date: Fri, 27 Jun 1997 20:47:34 +0200 (DST)

Douglas A. Smith  Ph.D. writes:
:
:I have a number of general questions about modeling of surfactants and
:chemical species composed of surfactants.
:
:What force fields are best for this type of modeling?  Which have been
:validated against experimental results?
:
:What types of information is one generally after in doing, for example, an
:MD simulation of one or more surfactants?
:
:Are there any recent and useful review articles on this topic?
:
Cehck out the articles by Van Buuren and Berendsen:
@Article{Buuren93b,
  author =       "A. R. van Buuren and S. J. Marrink and H. J. C.
                 Berendsen",
  title =        "A Molecular Dynamics Study of the Decane/Water
                 Interface",
  journal =      J. Phys. Chem.,
  year =         "1993",
  volume =       "97",
  pages =        "9206--9212",
}

@Article{Buuren94c,
  author =       "A. R. van Buuren and H. J. C. Berendsen",
  title =        "Molecular dynamics simulations of carbohydrate based
                 surfactants in surfactant/water/oil systems",
  journal =      "Langmuir",
  year =         "1994",
  volume =       "10",
  pages =        "1703--1713",
}

@Article{Buuren95a,
  author =       "Aldert R. van Buuren and Siewert Jan Marrink and
                 Herman J. C. Berendsen",
  title =        "Characterisation of aqueous interfaces with different
                 hydrophobicities by molecular dynamics",
  journal =      "{\em Colloids and Surfaces. A: Physicochemical and
                 Engineering Aspects}",
  volume =       "102",
  year =         "1995",
  pages =        "143--158",
}

@Article{Buuren95b,
  author =       "Aldert R. van Buuren and Jacob de Vlieg and Herman J.
                 C. Berendsen",
  title =        "Structural Properties of 1,2-Diacyl-{\em sn}-glycerol
                 in Bulk and at the Water Interface by Molecular
                 Dynamics",
  journal =      Langmuir,
  year =         "1995",
  volume =       "11",
  pages =        "2957--2965",
}
Cosurfactants Lower Surface Tension of the Diglyceride/Water Interface: 
A Molecular Dynamics Study
Aldert R. van Buuren, D. Peter Tieleman, Jacob de Vlieg and Herman J.C. Berendsen
Langmuir Vol. 12 1996, pp 2570-2579 

Groeten, David.
________________________________________________________________________
Dr. Ir. David van der Spoel	Dept. of Biophysical Chemistry
s-mail:	Nijenborgh 4, 9747 AG Groningen, The Netherlands.
e-mail:	[email-masked]	www:	http://rugmd0.chem.rug.nl/~spoel
phone:	31-50-3634327		fax: 	31-50-3634800
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