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Högberg, Carl-Johan
Publications (2 of 2) Show all publications
Högberg, C.-J. & Lyubartsev, A. (2008). Effect of Local Anesthetic Lidocaine on Electrostatic Properties of a Lipid Bilayer. Biophysical Journal, 94, 525-531
Open this publication in new window or tab >>Effect of Local Anesthetic Lidocaine on Electrostatic Properties of a Lipid Bilayer
2008 (English)In: Biophysical Journal, ISSN 0006-3495, E-ISSN 1542-0086, Vol. 94, p. 525-531Article in journal (Refereed) Published
Abstract [en]

The influence of local anesthetic lidocaine on electrostatic properties of a lipid membrane bilayer was studied by molecular dynamics simulations. The electrostatic dipole potential, charge densities, and orientations of the headgroup angle have been examined in presence of different amounts of charged or uncharged forms of lidocaine. Important differences of the membrane properties caused by the presence of the both forms of lidocaine are presented and discussed. Our simulations have shown that both charged and uncharged lidocaine cause almost the same increase of the dipole electrostatic potential in the middle of membrane though for different reasons. The increase, being about 90 mV for 9 mol % of lidocaine and 220 mV for 28 mol% of lidocaine, is of the size which may affect the functioning of voltage-gated ion channels.

Keywords
membranes; DMPC; lidocaine; molecular dynamics; electrostatics
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
urn:nbn:se:su:diva-28982 (URN)doi:10.1529/biophysj.107.104208 (DOI)000251924200022 ()
Projects
Advanced computer simulation methods for theoretical description of molecular systems
Available from: 2010-11-26 Created: 2009-07-30 Last updated: 2022-02-25Bibliographically approved
Högberg, C.-J., Nikitin, A. & Lyubartsev, A. (2008). Modification of the CHARMM force field for DMPC lipid bilayer. Journal of Computational Chemistry, 29(14), 2359-2369
Open this publication in new window or tab >>Modification of the CHARMM force field for DMPC lipid bilayer
2008 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 29, no 14, p. 2359-2369Article in journal (Refereed) Published
Abstract [en]

The CHARMM force field for DMPC lipids was modified in order to improve agreement with experiment for a number of important properties of hydrated lipid bilayer. The modification consists in introduction of a scaling factor 0.83 for 1-4 electrostatic interactions (between atoms separated by three covalent bonds), which provides correct transgauche ratio in the alkane tails, and recalculation of the headgroup charges on the basis of HF/6-311(d,p) ab-initio computations. Both rigid TIP3P and flexible SPC water models were used with the new lipid model, showing similar results. The new model in a 75 ns simulation has shown a correct value of the area per lipid at zero surface tension, as well as good agreement with the experiment for the electron density, structure factor, and order parameters, including those in the headgroup part of lipids.

Keywords
molecular dynamics, lipid bilayers, force field, DMPC, hydration
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
urn:nbn:se:su:diva-28984 (URN)10.1002/jcc.20974 (DOI)000259621900006 ()
Projects
Advanced computer simulation methods for theoretical description of molecular systems
Available from: 2009-07-30 Created: 2009-07-30 Last updated: 2022-02-25Bibliographically approved
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