Bilayer partition coefficients of alkanols: predicted effects of varying lipid composition

Article Abstract:

Statistical thermodynamic methods are used to predict effects of changes in bilayer lipid characteristics such as acyl chain length and cis-unsaturation, the strength of lipid headgroup repulsions, and addition of cholesterol, on the bilayer/water partition coefficients of short 1-alkanols. By increasing the cis-unsaturation of the acyl chains are predicted to increase the bilayer/water partition coefficients of short-chain alkanols.

Cholesterol, Thermodynamics, Acylation

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Methodological issues in lipid bilayer simulations

Article Abstract:

A series of long (up to 150 ns) MD simulations of dipalmitoylphosphatidylcholine (DPPC) bilayers in which the methodology of simulation is systematically varied is reported. The series of simulations show that 10 to 20 ns of equilibration time are required for MD studies of phospholipid bilayers.

Analysis, Simulation methods, Simulation

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Bond-angle-potential-dependent dissipative particle dynamics simulation and lipid inverted phase

Article Abstract:

A modified dissipative particle dynamics (DPD) model is presented to simulate the inverted phase of a lipid and to produce the entire hypothetical phase diagram. The model can be applied for the simulation of biomembrane fusion and other dynamical processes associated with lipid phase behavior.

Usage, Chemistry, Physical and theoretical, Physical chemistry, Dynamics of a particle, Particle dynamics, Atomic properties

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