Companion Simulations and Modeling to NMR-Based Dynamical Studies of Proteins

NMR-based studies of protein dynamics and molecular simulations have a synergistic relationship. Molecular simulations, in combination with interpretative theoretical models, leverage the dynamical information obtained from NMR. They provide the concrete physical schema underlying the quantities measured by NMR, and help extend the range of applications beyond the strictly dynamic properties. NMR data in turn provide concrete data to test and improve the potential functions used for simulation of dynamics of proteins. The concept of time correlation functions is central to the understanding of many dynamical processes. Their evaluation through atomistic simulations is discussed, with application to different dynamical quantities measured by NMR. While advances in computers have made such atomistic simulations almost routine, the companion use of simple interpretive models is stressed, to provide not just numbers but physical insight.