This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator.
The specific aims for this allocation are to calculate the water permeability of POPC and DOPC lipid bilayers using molecular dynamics, to identify the rate-limiting step, and to characterzie the nature of permeation across the membrane. The water permeability calculations will be performed using a combination of the particle insertion method, the constrained particle method, and the force autocorrelation method. The computational work will be complementary to the experimental measurements of the water permeability through the same lipid bilayers by Drs. Mark Zeidel and John Mathai at the University of Pittsburgh Medical School. The central hypothesis to be tested is that small changes to the lipid's structure may have large effects on the water permeability. The results from the proposed study along with experimental data will significantly advance science in the following two ares (1) an atomic description of water movement through lipid bilayers, and (2) the development of a theory on the effect of the lipids' shape and size on the water mobility and permeation rates. A more complete theory of how organisms compartmentalize fluids can be achived through a better understanding of the role the lipids structure play in determining the permeation rates.
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