The computations and analysis provide much more detailed pictures of molecular motions in membranes than is directly available experimentally. The essential strategy is to verify the computational methods by comparison to experiment, and then to use the computational methods to see membrane phenomena in much greater detail than would otherwise be possible. For many membrane proteins, traditional crystallographic and spectroscopic methods for structure determination are not readily accessible. In those cases, the computational methods in this work may contribute greatly to structure determination. A significant beginning has been made in describing the detailed motions of ions and water molecules in ion channels and the details of charge distributions that give rise to surface potentials in biological membranes. It is anticipated to extend this work that has been begun and to explore other membrane phenomena, such as protein-lipid interactions in membranes. This work will be greatly facilitated by the utilization of massively parallel computers. %%% The objective of this work is to provide new insights into the detailed molecular physical bases of biological membrane function. The methods to be employed are all computational and theoretical and include molecular simulation, statistical mechanics, and molecular modeling. These techniques are mutually complementary to each other and to modern methods of experimental molecular and membrane biophysics.
