Molecular dynamics simulations of isolated molecules of polyunsaturated lipids

Nikolay K. Balabaev; Alexander L. Rabinovich; Pauli O. Ripatti

doi:10.1117/12.299597

1 January 1998 Molecular dynamics simulations of isolated molecules of polyunsaturated lipids

Nikolay K. Balabaev, Alexander L. Rabinovich, Pauli O. Ripatti

Proceedings Volume 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering; (1998) https://doi.org/10.1117/12.299597
Event: International Workshop on New Approaches to High Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, 1997, St. Petersburg, Russian Federation

Abstract

Molecular dynamics simulations of the lipids with unbranched polyene chains, (18:0)/(18:1(n- 9)cis), (18:0)/(18:2(n-6)cis), (18:0)/(18:3(n-3)cis), (18:0)/(20:4(n-6)cis), (18:0)/(22.6(n-3)cis), have been carried out. The potential energy function set used included the energy of nonbonded interactions, deformation of bond lengths (bond-stretching), valence angles (angle- bending), torsion angles, out-of-plane fluctuations of the double bonds and the carbonyl groups. All the hydrogens were treated explicitly. A polar head group was treated as an effective sphere with a Van der Waals interaction with the chain atoms. At temperatures about 300 K the mean number of conformational transitions per torsional angle in polyenoic acyls is higher than those for stearoyl. Some structural and dynamical properties of the molecules (the distribution of angle between `long' axes of the molecule two hydrocarbon tails) have been discussed.

Citation Download Citation

Nikolay K. Balabaev, Alexander L. Rabinovich, and Pauli O. Ripatti "Molecular dynamics simulations of isolated molecules of polyunsaturated lipids", Proc. SPIE 3345, International Workshop on New Approaches to High-Tech Materials: Nondestructive Testing and Computer Simulations in Materials Science and Engineering, (1 January 1998); https://doi.org/10.1117/12.299597

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