A molecular dynamics study of the structure and dynamics of water between dilauroylphosphatidylethanolamine bilayers

Raghavan, Karthik; Reddy, M. Rami; Berkowitz, Max L.

doi:10.1021/la00037a043

Cited by 104 publications

(92 citation statements)

References 3 publications

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“…This agrees with simulation results obtained by Raghavan et al 13 for water between DLPE bilayers. Although no quantitative comparisons between them can be carried out because the two simulations were performed at different temperatures, from both cases we appreciate the same behavior: water relaxes slower in the interface region (slabs number 8) than in bulk water.…”

Section: Discussionsupporting

confidence: 93%

Molecular Dynamics Simulation of Water between Two Charged Layers of Dipalmitoylphosphatidylserine

1996

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A molecular dynamics simulation of water between two charged layers of dipalmitoylphosphatidylserine in its liquid-crystalline state with atomic detail was carried out. From an analysis of a trajectory of 184 ps of length, we obtained information about the dynamics and structure of water between such charged layers. The most remarkable conclusions of this work indicate that the presence of counterions and charge interactions between adjacent phospholipids produce a screening of the electric field which reduces the strength of the lipid-water interactions. In this way, only minor differences of the behavior of the water compared to uncharged phospholipids were found. This conclusion was based on the calculation of the following properties: electric potential and water dipole orientation across the water layer, radial distribution function of water about lipid atoms, and diffusion and orientational relaxation time of water.

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Section: Discussionsupporting

confidence: 93%

Molecular Dynamics Simulation of Water between Two Charged Layers of Dipalmitoylphosphatidylserine

1996

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“…The orientation and polarization of water in the interfacial region has been studied for both DLPE and DMPC; a clathrate shell is observed to form around the choline moiety. [24][25][26][27][28][29] The hydrogen bonding structure of water and of the lipid headgroups has been analyzed and the effect of employing different electrostatic cutoffs has been assessed. 25,28,30 Modeling of proton transport between water molecules near a phospholipid/water interface is not possible using conventional MD force fields.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding Structure and Dynamics of Water at the Dimyristoylphosphatidylcholine Lipid Bilayer Surface from a Molecular Dynamics Simulation

et al. 2004

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An analysis of the structural and dynamical hydrogen bonding interactions at the lipid water interface from a 10 ns molecular dynamics simulation of a hydrated dimyristoylphosphatidylcholine (DMPC) lipid bilayer is presented. We find that the average number of hydrogen bonds per lipid oxygen atom varies depending on its position within the lipid. Radial distribution functions are reported for water interacting with lipid oxygen, nitrogen, and phosphorus atoms, as well as for lipid-lipid interactions. The extent of inter-and intramolecular lipid-water-lipid hydrogen bond bridges is explored along with charge pair associations among headgroups of different lipid molecules. We also examine the hydrogen bonding dynamics of water at the lipid surface. A picture emerges of a sticky interface where water that is hydrogen bonded to lipid oxygen atoms diffuses slowly. Hydrogen bonds between water and the double bonded lipid oxygen atoms are longer lived than those to single bonded lipid oxygen atoms, and hydrogen bonds between water and the tail lipid oxygen atoms are longer lived than those to headgroup oxygen atoms. The implications of these results for lateral proton transfer at the interface are also discussed.

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“…Venable 9 carried out a molecular dynamics ͑MD͒ simulation of a fluid-phase DPPC lipid bilayer. Several MD simulations of a model of DLPE ͑dilau-roylphosphatidylethanolamine͒ bilayer have been performed; [10][11][12][13] palmitoyloleoylphosphatidylcholine ͑POPC͒ was studied by Heller et al. 14 In the latter full atomic detail was taken into account in the simulation, including water molecules.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of a charged biological membrane

Cascales

Torre

Marrink

et al. 1996

The Journal of Chemical Physics

119

122

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A molecular dynamics simulation of a membrane with net charge in its liquid-crystalline state was carried out. It was modeled by dipalmitoylphosphatidylserine lipids with net charge, sodium ions as counterions and water molecules. The behavior of this membrane differs from that was shown by other membranes without a net charge as a consequence of strong Coulomb interaction between atoms of adjacent phospholipids. The most remarkable effect produced by such interaction between neighboring lipids is a reduction of the surface area per phospholipid compared to an uncharged membrane. In addition, other properties of the membrane were also affected by this interaction between adjacent lipids such as the atom distribution across the membrane, the diffusion coefficient of the different components of the membrane and the order parameter of the phospholipid hydrocarbon region. Some comparisons of this membrane with dipalmitoylphosphatidylcholine membrane without net charge at similar conditions are presented.

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A molecular dynamics study of the structure and dynamics of water between dilauroylphosphatidylethanolamine bilayers

Cited by 104 publications

References 3 publications

Molecular Dynamics Simulation of Water between Two Charged Layers of Dipalmitoylphosphatidylserine

Molecular Dynamics Simulation of Water between Two Charged Layers of Dipalmitoylphosphatidylserine

Hydrogen Bonding Structure and Dynamics of Water at the Dimyristoylphosphatidylcholine Lipid Bilayer Surface from a Molecular Dynamics Simulation

Molecular dynamics simulation of a charged biological membrane

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