We review work on the paramagnetic amino acid 2, 2, 6, 6-tetramethyl-N-oxyl-4-amino-4-
carboxylic acid, TOAC, and its applications in studies of peptides and peptide synthesis …

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 …

The mathematical workhorse for the EPR spectroscopist is the spin Hamiltonian (SH). An
analysis of a set of experiments will lead to a set of SH parameters. Once inserted back into …

We developed in recent years the slowly relaxing local structure (SRLS) approach for
analyzing NMR spin relaxation in proteins. SRLS is a two-body coupled rotator model which …

Electron paramagnetic resonance (EPR) spectra of molecular spin centers undergoing
reorientational motion are commonly simulated using the stochastic Liouville equation (SLE) …

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

We present a computationally efficient implementation of hydrodynamic modeling for the
evaluation of diffusion tensors of molecules with internal degrees of freedom, adapted to …

In this work we present an effective and flexible computational approach, which is the result
of an ongoing development in our groups, allowing the complete a priori simulation of the …

We discuss in this work a new software tool, named E-SpiReS (Electron Spin Resonance
Simulations), aimed at the interpretation of dynamical properties of molecules in fluids from …

A framework for the stochastic description of relaxation processes in flexible
macromolecules, including dissipative effects, is introduced from an atomistic point of view …