The structural and dynamic properties of lipid bilayers exhibit concordant changes: MD simulations

Molecular dynamics (MD) simulation is now a popular technique. MD is integrated with experimental measurements to form a single pipeline. The pipeline provides a convenient way to determine structural and dynamic properties of biomembranes at molecular level. Nowadays MD simulations are applied to study ever more complex systems containing several lipid species and other non-lipid components. However the choice of certain force field to treat such complex systems is often done on the ground of its validation for one-component systems, which may be a too simplistic approach leading to underestimation of influence of force field on interaction of different lipid species with each other. Here we compare three force fields, namely the united-atom GROMOS43a2x and the all-atom force fields Slipids and CHARMM36. The structural, dynamic and lateral distribution properties on a set of one-and two-component membranes are compared. The studied systems contain lipids with the same polar heads and different acyl chains, dipalmitoylphosphatidylcholine (DPPC) and dioleoylphosphatidylcholine (DOPC), or with the same acyl chains and different polar heads, dioleoylphosphatidylserine (DOPS) and DOPC. We observed similar dependencies of considered parameters in both all-atom force fields, while united-atomforce field showed several deviations from them. At the same time, all considered force fields accurately reproduce lateral distribution of membrane properties which are known to play essential role in biological processes.

IBCH: 3479
Кол-во цитирований на 04.2024: 0
Данные статьи проверены модераторами 2017-01-06