The nuclear Overhauser enhancement or effect (NOE) is the most important measure in
liquid-state NMR with macromolecules. Thus, the NOE is the subject of numerous reviews …

Protein dynamics by NMR has been reviewed extensively in recent years [1–10]. These
surveys show decisively that information on structure should be complemented by …

We report on a new method for the characterization of local structures in proteins based on
extensive molecular dynamics (MD) simulations, here, 1 μs in length. The N–H bond of the …

Combinations of experimentally derived data from nuclear magnetic resonance
spectroscopy and analyses of molecular dynamics trajectories increasingly allow us to …

Modular proteins contain individual domains that are often connected by flexible,
unstructured linkers. Using a model system based on the GB1 domain, we constructed …

In EPR (electron paramagnetic resonance) spectroscopy, computer simulation and least-
squares fitting are essential in extracting quantitative structural and dynamic parameters …

Amide-bond equilibrium probability density, P eq= exp (− u)(u, local potential), and
associated conformational entropy, S k=−∫ P eq (ln P eq) d Ω─ ln∫ d Ω, are derived for the …

Orientational probability densities, P eq= exp (− u)(u, local potential), of bond-vectors in
proteins provide information on structural flexibility. The related conformational entropy, S …

An integrated computational methodology for interpreting NMR spin relaxation in proteins
has been developed. It combines a two-body coupled-rotator stochastic model with a …

The Rho GTPase binding domain of Plexin-B1 (RBD) prevails in solution as dimer. Under
appropriate circumstances, it binds the small GTPase Rac1 to yield the complex RBD-Rac1 …