Molecular dynamics of a bilayer membrane

Ploeg, P. van der; Berendsen, Herman J. C.

doi:10.1080/00268978300101131

Cited by 172 publications

(55 citation statements)

References 24 publications

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“…20,23 This result is in good correspondence with experiments 24 and other theories. 4,39,40 Generally, at moderate salt concentrations, the outer part of the head group, the choline moiety, has a wider distribution than the phosphate group, which is closer to the head group-tail interface in the molecule. Moreover, it is found that, at high salt concentrations, the choline assumes a two-state distribution around the phosphate ͑not shown͒.…”

Section: A Free-standing Liquid Crystalline Dmpc Bilayersmentioning

confidence: 99%

“…There are a few theoretical techniques that have been applied with reasonable success. Molecular dynamics ͑MD͒ simulations on the interactions between the lipid matrix and additives [3][4][5][6] are probably the most detailed, but are computationally extremely intensive. Significantly more coarse grained Monte Carlo ͑MC͒ simulations are due to Mouritsen et al [7][8][9] Here the bilayer membrane is modeled as a two-dimensional sea in which the molecules can have several states.…”

Section: Introductionmentioning

confidence: 99%

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Self-consistent-field modeling of complex molecules with united atom detail in inhomogeneous systems. Cyclic and branched foreign molecules in dimyristoylphosphatidylcholine membranes

Meijer

Leermakers

Lyklema

1999

The Journal of Chemical Physics

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We have developed a detailed self-consistent-field model for studying complex molecules in inhomogeneous systems, in which all the molecules are represented in a detailed united atom description. The theory is in the spirit of the approach developed by Scheutjens and co-workers for polymers at interfaces and self-assembly of surfactants and lipids into association colloids. It is applied to lipid membranes composed of dimyristoylphosphatidylcholine ͑DMPC͒. In particular, we looked at the incorporation of linear, branched, and cyclic molecules into the lipid bilayers being in the liquid phase. Detailed information on the properties of both the lipids and the additives is presented. For the classes of linear and branched alcohols and phenol derivatives we find good correspondence between calculated partition coefficients for DMPC membranes and experimental data on egg-yolk PC. The calculated partitioning of molecules of isomers, containing a benzene ring, two charged groups ͑one positive and one negative͒ and 16 hydrocarbon segments, into DMPC membranes showed variations of the partition coefficient by a factor of 10 depending on the molecular architecture. For zwitterionic additives we find that it is much more difficult to bring the positive charge into the membrane core than the negative one. This result can be rationalized from information on the electrostatic potential profile of the bare membrane, being positive in both the core and on the membrane surface but negative near the position of the phosphate groups. For several tetrahydroxy naftalenes we found that, although the partition coefficient is barely influenced, the average orientation and position of the molecule inside the membrane is strongly dependent on the distribution of the hydroxyl groups on the naphthalene rings. The orientation changes from one where the additive spans the membrane when the hydroxyls are positioned on ͑2,3,6,7͒ positions, to an orientation with the rings parallel to the membrane surface and located near the head grouphydrophobic core interface for the hydroxyls at the ͑1,3,5,7͒ positions. We propose that, when our model is used in combination with octanol/water partitioning data, a very accurate prediction is possible of the affinity of complex molecules for lipid membranes.

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Section: A Free-standing Liquid Crystalline Dmpc Bilayersmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Self-consistent-field modeling of complex molecules with united atom detail in inhomogeneous systems. Cyclic and branched foreign molecules in dimyristoylphosphatidylcholine membranes

Meijer

Leermakers

Lyklema

1999

The Journal of Chemical Physics

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“…Simulation of lamellar liquid-crystalline systems has been a subject of research in our laboratory for over a decade, starting with a simplified bilayer of decane chains without detailed modeling of head groups and solvent [2,3], via detailed dynamics of multilamellar mesophases of sodium decanoate/decanol/water systems [4][5][6] to atomic simulations of DPPC in water [6,7]. The nature of the 'hydration force' between DPPC bilayers has also been investigated [8] and found to be related to the ordering of water by the interfacial dipolar charges.…”

Section: Simulation Of Lipid Bilayersmentioning

confidence: 99%

Molecular dynamics of water transport through membranes: Water from solvent to solute

Berendsen¹,

Marrink²

1993

Pure and Applied Chemistry

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“…In the early studies, water has been replaced by a continuous medium like in the monolayer simulations [64,65,66,67]. Today's bilayers are usually "fully hydrated", i.e., water is included explictly.…”

Section: Simulations In Atomic Detailmentioning

confidence: 99%

Systems Involving Surfactants

Schmid¹

2000

Surfactant Science

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Abstract. Computer simulations of amphiphilic systems are reviewed.Research areas cover a wide range of length and time scales, and a whole hierarchy of models and methods has been developed to address them all. They range from atomistically realistic models, idealized chain models, lattice spin models, to phenomenological models such as GinzburgLandau models and random interface models. Selected applications are discussed in order to illustrate the use of the models and the insights they can offer.

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Molecular dynamics of a bilayer membrane

Cited by 172 publications

References 24 publications

Self-consistent-field modeling of complex molecules with united atom detail in inhomogeneous systems. Cyclic and branched foreign molecules in dimyristoylphosphatidylcholine membranes

Self-consistent-field modeling of complex molecules with united atom detail in inhomogeneous systems. Cyclic and branched foreign molecules in dimyristoylphosphatidylcholine membranes

Molecular dynamics of water transport through membranes: Water from solvent to solute

Systems Involving Surfactants

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