Subject: Modeling surfactants

From: [email-masked] (Howard Alper)
Date: Fri, 27 Jun 1997 13:28:51 -0700

Hi,

  Terry Stouch and associates at Bristol-Myers Squibb have also published
extensively on the modeling of phospholipid monolayers and bilayers.  The
work was done using DISCOVER, and its associated CVFF forcefield.
Quantities that have been calculated, and shown good agreement with
experiment are: Electron density, bilayer thickness, fraction of gauche
conformers in the lipid hydrcarbon chains, and hydrocarbon chain order
parameters (these are obtainable from nanosecond simulations).  The diffusion
of small nonpolar solutes and drug analogs in phospholipid membranes has also
been studied, and experimental results for both the diffusion coefficients
and their variation with position (of the solute) in the membrane have been
reproduced; the mechanism of solute diffusion through membranes has also
been elucidated.

  Some references are:

Lipid Parameters: 

		T. R. Stouch, K.B. Ward, A. Altieri, and A. T. Hagler,
		J. Comp. Chem. 12, 1033 (1991).

Simulations of Monolayers and Bilayers:

		T. R. Stouch, Mol. Sim. 10, 335 (1993).

		H. E. Alper, D. Bassolino-Klimas, and T. R. Stouch,
		J. Chem. Phys. 98, 9798 (1993)

		H. E. Alper, D. Bassolino-Klimas, and T. R. Stouch,
		J. Chem. Phys. 99, 5547 (1993)

Simulations of Solute Diffusion Through Membranes:

		D. Bassolino-Klimas, H. E. Alper, and T. R. Stouch,
		Biochemistry 32, 12624 (1993)

		D. Bassolino-Klimas, H. E. Alper, and T. R. Stouch,
		J. Am. Chem. Soc. 117, 4118 (1995)

		H. E. Alper and T. R. Stouch, J. Phys. Chem. 99,
		5724 (1995)

		D. Bassolino-Klimas, H. E. Alper, and T. R. Stouch,
		Drug Design and Discovery 13 135 (1996)

  Howard Alper

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