Conformation and dynamic properties of a saturated hydrocarbon chain confined in a model membrane: a Brownian dynamics simulation

• Published in: Biochimica et biophysica acta 2000-01, Vol.1463 (1), p.131-141
• Main Authors: Fernandes, M.X., Huertas, M.L., Castanho, M.A.R.B., Garcı́a de la Torre, J.
• Format: Article
• Language: English
• Subjects: Brownian dynamics simulation; Hydrocarbon chain; Hydrocarbons - chemistry; In Vitro Techniques; Mean-field potential; Membrane Potentials; Membranes - chemistry; Membranes, Artificial; Model membrane; Models, Biological; Molecular Conformation; Thermodynamics
• ISSN: 0005-2736; 0006-3002; 1879-2642
• DOI: 10.1016/S0005-2736(99)00188-1

A Brownian dynamics simulation of a saturated hydrocarbon chain with simple mean-field potentials, namely anchorage, orientation and enclosing, reproducing a biological membrane environment is presented. The simulation was performed for a time equivalent to 1.4 μs thanks to the simplicity of our model. The results are compared with those obtained for a hydrocarbon chain simulated in the absence of the membrane potentials but with confinement. With the appropriate choice of parameters, equilibrium properties, such as deuterium order parameter, chain length, tilt angle and geometry, and dynamic properties, such as dihedral angle transition rate, rotational and translational diffusion, recovered from our simulations, correctly reproduced, are consistent with hydrocarbon-derived molecule experimental results and simulation results obtained from other more complex studies.