Molecular dynamics simulations of a phospholipid-detergent mixture

Article Abstract:

Simulations demonstrate the importance of environment on solutes incorporated into membranes and show that molecular dynamics simulations are a tool with great potential for the study of membranes-polymer interactions. A study of more than 40 ns of bilayer simulation were carried out on four different systems, using all-atoms models with no truncation of Coulombic forces, demonstrating that complex membrane simulations that are both long and accurate can be carried out with currently available computer resources.

Chemical properties, Atomic properties

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An improved empirical potential energy function for molecular simulations of phospholipids

Article Abstract:

Improvements in the CHARMM (Chemistry at HARvard Molecular Mechanics) all-atom force field for atomic-level molecular simulations of lipids are reported. Substantial adjustments are made to the Lennard-Jones (LJ) hydrocarbon and torsional parameters, and to the partial atomic charges and torsional parameters of the phosphate moiety.

Thermal properties, Potential energy

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The binary mixing behavior of phospholipids in bilayer: a molecular study

Article Abstract:

The equilibrium properties of mixed DOPCDOPE bilayers as a function of PC/PE composition are non-linear. However, no conclusive evidence was found regarding either domain formation or super lattice formation of mixed PC/PE layer.

Properties

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