Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements

D J Barlow; A M Muslim; J R P Webster; J Penfold; C M Hollinshead; M J Lawrence

Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements

D J Barlow, A M Muslim, J R P Webster, J Penfold, C M Hollinshead, M J Lawrence

Institute of Pharmaceutical Science

Research output: Contribution to journal › Conference paper

5 Citations (Scopus)

Abstract

Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(omega -methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane.

Original language	English
Pages (from-to)	5208 - 5213
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	2
Issue number	22
Publication status	Published - 15 Nov 2000
Event	Research Conference on Adsorption to Interfaces - GUILDFORD, ENGLAND Duration: 1 Jan 2000 → …

Cite this

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abstract = "Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(omega -methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane.",

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language = "English",

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T1 - Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements

AU - Barlow, D J

AU - Muslim, A M

AU - Webster, J R P

AU - Penfold, J

AU - Hollinshead, C M

AU - Lawrence, M J

PY - 2000/11/15

Y1 - 2000/11/15

N2 - Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(omega -methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane.

AB - Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(omega -methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane.

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M3 - Conference paper

VL - 2

SP - 5208

EP - 5213

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 22

T2 - Research Conference on Adsorption to Interfaces

Y2 - 1 January 2000

ER -

Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements

Abstract

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