To determine these we calculate appropriate experimental quantities from simulation. The experiments can be used to check the accuracy of the simulations, and in favourable cases, where the agreement is satisfactory, the detailed information present in the simulation can be used to interpret the experimental data. We are continuing to combine computer simulation with scattering experimental results to obtain descriptions of the dynamics of native proteins. Molecular dynamics simulation is used to provide an interpretation of dynamic neutron scattering spectra of lysozyme in solution, to interpret static and dynamic neutron scattering results on protein hydration water, and to examine X-ray scattering from protein crystals. The results should furnish a direct description of the frequencies, forms and damping characteristics of average dynamics of proteins and hydration water.
Biological membranes govern communication within and between cells.
We are pursuing a program on membrane protein structure and function. We have examined the temperature-dependence of the internal motions of this protein, and the effect of internal water molecules on functional steps in the photocycle. This work is being pursued. The conformation and dynamics of a cyclic peptide antibiotic, gramicidin S , has been simulated in dimethylsulphoxide solution. This work has been extended to examine its interaction with a lipid membrane.