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| Untersuchte Arbeit: Seite: 87, Zeilen: 1ff (entire page) |
Quelle: Anézo 2003 Seite(n): 183, 184, Zeilen: 183: last paragraph; 184: 1ff |
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| IV. General conclusions
Molecular dynamics simulations can test theoretical notions and complement experimental techniques to further the conceptual understanding of the solute distribution and dynamics in lipid membranes. The free energy computations described in the thesis offer more than a simple estimation of the height of the energy barrier associated to the permeation process. By constructing the complete free energy profile across the membrane, details of the solute-membrane interactions are brought in light and help to rationalize the mechanisms of transport. The average force method, which describes the full permeation process, including both the partitioning and diffusion contributions, proved to be very informative, helping to better understand the permeation processes. The computational effort that warrants accurate, converged free energies is, however, prohibitive and remains, in large measure, incompatible with the investigation of large sets of compounds. |
5.7 Conclusion
Hence, MD simulations can test theoretical notions and complement experimental techniques to further the conceptual understanding of the solute distribution and dynamics in lipid membranes. The free energy computations described in this chapter offer more than a [page 184] simple estimation of the height of the energy barrier associated to the permeation process. By constructing the complete free energy profile across the membrane, details of the solute-membrane interactions are brought in light and help to rationalize the mechanisms of transport. The computational effort that warrants accurate, converged free energies is, however, prohibitive and remains, in large measure, incompatible with the investigation of large sets of compounds. In the present study, a compromise had to be found between the computational cost and the need for adequate sampling. The constrained method tested for the description of the full permeation process, including both the partitioning and diffusion contributions, was not successful. Nonetheless, the realization of the limits of the method, i.e. the difficulty to extract a permeability coefficient from the data, proved to be very informative, helping to better understand the permeation process. |
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