New applications of simulated annealing in X-ray crystallography and solution NMR

Over the past decade, developments in molecular biology, X-ray diffraction and nuclear magnetic resonance (NMR) instrumentation, and computational methods have allowed nearly exponential growth of macromolecular structural studies. The analysis of data from these studies generally requires sophisticated computational procedures culminating in refinement and structure validation. These procedures can be formulated as the chemically-constrained or restrained non-linear optimization of a target function, which usually measures the agreement between observed data and data computed from an atomic model. The ultimate goal is to optimize the simultaneous agreement of an atomic model with observed data and with a priori chemical information.