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The range and shielding of dipole-dipole interactions in phospholipid bilayers
KTH, Skolan för teknikvetenskap (SCI), Teoretisk fysik, Teoretisk biologisk fysik.ORCID-id: 0000-0001-6732-2571
KTH, Skolan för teknikvetenskap (SCI), Teoretisk fysik, Teoretisk biologisk fysik.ORCID-id: 0000-0002-7448-4664
2004 (engelsk)Inngår i: Biophysical Journal, ISSN 0006-3495, E-ISSN 1542-0086, Vol. 87, nr 4, s. 2433-2445Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

In molecular dynamics simulations of lipid bilayers, the structure is sensitive to the precise treatment of electrostatics. The dipole-dipole interactions between headgroup dipoles are not long-ranged, but the area per lipid and, through it, other properties of the bilayer are very sensitive to the detailed balance between the perpendicular and in-plane components of the headgroup dipoles. This is affected by the detailed properties of the cutoff scheme or if long-range interactions are included by Ewald or particle-mesh Ewald techniques. Interaction between the in-plane components of the headgroup dipoles is attractive and decays as the inverse sixth power of distance. The interaction is screened by the square of a dielectric permittivity close to the value for water. Interaction between the components perpendicular to the membrane plane is repulsive and decays as the inverse third power of distance. These interactions are screened by a dielectric permittivity of the order 10. Thus, despite the perpendicular components being much smaller in magnitude than the in-plane components, they will dominate the interaction energies at large distances.

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2004. Vol. 87, nr 4, s. 2433-2445
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URN: urn:nbn:se:kth:diva-40493DOI: 10.1529/biophysj.104.044222ISI: 000224129200028Scopus ID: 2-s2.0-16644389728OAI: oai:DiVA.org:kth-40493DiVA, id: diva2:442980
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QC 20110923Tilgjengelig fra: 2011-09-23 Laget: 2011-09-16 Sist oppdatert: 2017-12-08bibliografisk kontrollert

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