THE REFINEMENT OF NMR STRUCTURES BY MOLECULAR-DYNAMICS SIMULATION

We discuss the use of molecular dynamics simulations as a tool for the refinement of structures based on NMR data. The procedure always involves the construction of a pseudo-energy term to model the experimental data and we consider the various approaches to this problem. We detail recent work where we account for the time averaging implicit in NMR measurements and attempt to model the experimental data more realistically. Finally, we discuss the problems and approximations involved in this work, the lack of consensus as to refinement methods and the scope for future developments.