Subject: CCL :micelles

From: "Redime HADJI" <[email-masked]>
Date: Wed, 7 May 1997 11:14:03 -0400

Hi,
these are your answers on my question about MD simulation of micelles.
Thanks for your participation.
		Redime

1-------------------------------------------------------
{*} molecular dynamics simulations of MICELLE(S), conformational behaviour of
{*} peptides in micelles (in paticular in SDS micelles).

Please contact Dr. Sudha Veeraraghavan at Tufts U. She has done a lot of
work in this area. Her email address is:  [email-masked]

Cheers
-raman
___________________________________________________________________
C.S.Raman                    Tel: (714) 824-4322
University of California     Fax: (714) 824-8540
Dept. MB & B                 email: [email-masked]
3205 Bio Sci II
Irvine, CA 92697-3900
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___________________________________________________________________

2--------------------------------------------------------------------
Check MacKerell, J.Phys.Chem. 1995; 99: 1846 which documents a
simulation of a SDS micelle.  Refences to other works may be found in
that paper.

Alex MacKerell, Ph.D.
Assistant Professor
School of Pharmacy
University of Maryland at Baltimore
20 North Pine Street
Baltimore, MD  21201
410-706-7442
410-706-0346 (fax)

[email-masked]
http://www.pharmacy.ab.umd.edu/~alex/

3--------------------------------------------------------------------
A search on the Beilstein gave these results:

Author:
               Rusling, James F.; Kumosinski, Thomas F.
 Reference:
               Journal, JPCHAX, J.Phys.Chem., EN, 99, 22, 1995, 9241-9247
 Title:
               An Approximation to Hydrophobic Attraction for Molecular
               Dynamics of Self-Assembled Surfactant Aggregates

uthor:
               MacKerell, Alexander D.
 Reference:
               Journal, JPCHAX, J.Phys.Chem., EN, 99, 7, 1995, 1846-1855
 Title:
               Molecular Dynamics Simulation Analysis of a Sodium Dodecyl
               Sulfate Micelle in Aqueous Solution: Decreased Fluidity of
the
               Micelle Hydrocarbon Interior

Author:
               Guba, Wolfgang; Haessner, Rainer; Breipohl, Gerd; Henke,
               Stefan; Knolle, Johen; et al.
 Reference:
               Journal, JACSAT, J.Amer.Chem.Soc., EN, 116, 17, 1994,
               7532-7540
 Title:
               Combined Approach of NMR and Molecular Dynamics within a
               Biphasic Membrane Mimetic: Conformation and Orientation of
the
               Bradykinin Antagonist Hoe 140

Author:
               Klein, Michael L.
 Reference:
               Journal, JCFTEV, J.Chem.Soc.Faraday Trans., EN, 88, 13,
1992,
               1701-1706
 Title:
               Conformations of Flexible Molecules in Fluid Phases

Author:
               Karaborni, S.; O'Connell, J. P.
 Reference:
               Journal, JPCHAX, J.Phys.Chem., EN, 94, 6, 1990, 2624-2631
 Title:
               Molecular Dynamics Simulations of Model Micelles. 4.
Effects of
               Chain Length and Head Group Characteristics

Author:
               Linse, Per
 Reference:
               Journal, JCPSA6, J.Chem.Phys., EN, 93, 2, 1990, 1376-1385
 Title:
               Accurate solution of a highly asymmetric electrolyte:
Molecular
               dynamics simulation and integral equation

Author:
               Watanabe, Kyoko; Klein, Michael L.
 Reference:
               Journal, JPCHAX, J.Phys.Chem., EN, 93, 19, 1989, 6897-6901
 Title:
               Shape Fluctuations in Ionic Micelles

Author:
               Joensson, Bo; Edholm, Olle; Teleman, Olle
 Reference:
               Journal, JCPSA6, J.Chem.Phys., EN, 85, 4, 1986, 2259-2271
 Title:
               Molecular dynamics simulations of a sodium octanoate
micelle in
               aqueous solution

Author:
               Szleifer, I.; Ben-Shaul, A.; Gelbart, W. M.
 Reference:
               Journal, JCPSA6, J.Chem.Phys., EN, 85, 9, 1986, 5345-5358
 Title:
               Chain statistics in micelles and bilayers: Effects of
surface
               roughness and internal energy

Author:
               Woods, M. C.; Haile, J. M.; O'Conell, J.P.
 Reference:
               Journal, JPCHAX, J.Phys.Chem., EN, 90, 9, 1986, 1875-1885
 Title:
               Internal Structure of a Model Micelle via Computer
Simulation. 2.
               Spherically Confined Aggregates with Mobile Head

Author:
               Gruen, David W. R.
 Reference:
               Journal, JPCHAX, J.Phys.Chem., EN, 89, l, 1985, 146-153
 Title:
               A Model for the Chains in Amphiphilic Aggregates. 1.
Comparison
               with a Molecular Dynamics Simulation of a Bilayer

Hope it helps
Regards
Bruno

Dr Bruno Manunza
DISAABA (Dept. of Agricultural Environm. Sci)
University of Sassari
V.le Italia 39
07100 Sassari, ITALY
phone: 39 79 229215
fax:   39 79 229276
e-mail: [email-masked]
e-mail: [email-masked]
e-mail: [email-masked]
web: http://antas.agraria.uniss.it
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 Redime HADJI-PFEFFER       [email-masked]
 Lab. Chimie theorique	    Univer. NancyI, France      
 tel:+33-(0)3.83.91.20.00   poste : 32.70
 fax:+33-(0)3.83.91.25.30
 
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