Computational studies of lipid-small molecule interactions
MetadataShow full item record
AbstractIn this thesis, I will present the results from some of my research over the past five years. I have used powerful computers to study the interactions between small molecules and lipid bilayers. Studying these interactions is the first step towards understanding how the cell membrane is able to fulfill its critical role as a selectively permeable barrier. Using computer simulations I calculate the distributions of a variety of small molecules in simple model membranes. These distributions, along with a variety of other calculations, provide a detailed view of the interactions between small molecules and lipid bilayers. Such calculations provide insight into the fundamental driving forces at work in membrane systems. I present results for a variety of molecules, including hexane, halo thane, and all of the amino acid side chains. In all cases, the results are in good agreement with the available experimental information, and provide a complementary view of partitioning at a level of detail that is not accessible to experiment. Overall, the results reinforce the idea that biological membranes are very fluid, elastic, and deformable structures. These results should also dispel the notion that the membrane can be regarded as a generic low dielectric slab.
Bibliography: p. 191-204