Staff Publications

Staff Publications

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    'Staff publications' is the digital repository of Wageningen University & Research

    'Staff publications' contains references to publications authored by Wageningen University staff from 1976 onward.

    Publications authored by the staff of the Research Institutes are available from 1995 onwards.

    Full text documents are added when available. The database is updated daily and currently holds about 240,000 items, of which 72,000 in open access.

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Record number 321320
Title Self-consistent field modeling of hydrated unsaturated lipid bilayers in the liquid-crystal phase and comparison to molecular dynamics simulations
Author(s) Leermakers, F.A.M.; Rabinovich, A.L.; Balabaev, N.K.
Source Physical Review. E, Statistical nonlinear, and soft matter physics 67 (2003). - ISSN 1539-3755 - p. 011910/1 - 011910/17.
DOI https://doi.org/10.1103/PhysRevE.67.011910
Department(s) Physical Chemistry and Colloid Science
VLAG
Publication type Refereed Article in a scientific journal
Publication year 2003
Keyword(s) statistical thermodynamics - association colloids - neutron-diffraction - membranes - transition - vesicles - micelles - systems
Abstract A molecular-level self-consistent-field (SCF) theory is applied to model the lipid bilayer structures composed of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine (18:0/18:1omega9cis PC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholine (18:0/22:6omega3cis PC). As compared to earlier attempts to model (saturated) PC membranes several additional features are implemented: (i) A water model is used which correctly leads to low water concentration in the bilayers. (ii) Free volume is allowed for, which is important to obtain bilayers in the fluid state. (iii) A polarization term is included in the segment potentials; this new feature corrects for a minor thermodynamic inconsistency present in (all) earlier results for charged bilayers. (iv) The CH3 groups in the lipid molecules are assumed to have twice the volume of a CH2 group; this leads to stable noninterdigitated bilayers. (v) A cis double bond is simulated by forcing gauche conformations along the sn-2 acyl chain. Results of an all-atom molecular dynamics (MD) simulation, using the collision dynamics method, on the same system are presented. Both SCF and MD prove, in accordance with experimental facts, that acyl unsaturation effectively reduces the length of the chain which counteracts interdigitation. It is also found that the phosphatidylcholine head group is lying almost flat on the membrane surface and the water penetrates into the bilayer upto the glycerol backbone units. From the SCF results it further followed that the free volume is not exactly evenly distributed over the bilayer. There is a small increase in free volume in the center of the bilayer as well as in the glycerol backbone region.
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