Paramagnetic chemical probes have been used in electron paramagnetic resonance (EPR)
and nuclear magnetic resonance (NMR) spectroscopy for more than four decades. Recent …

Proteins are inherently flexible at ambient temperature. At equilibrium, they are
characterized by a set of conformations that undergo continuous exchange within a …

The all-atom additive CHARMM36 protein force field is widely used in molecular modeling
and simulations. We present its refinement, CHARMM36m (http://mackerell. umaryland …

Protein structure and dynamics can be characterized on the atomistic level with both nuclear
magnetic resonance (NMR) experiments and molecular dynamics (MD) simulations. Here …

A polymer chain of N atoms enjoys 3N-6 internal degrees of freedom, which gives rise to
infinitely many conformations. Even a simple model of N) 100 atoms where bond lengths …

It is well-established that dynamics are central to protein function; their importance is
implicitly acknowledged in the principles of the Monod, Wyman and Changeux model of …

Hemoglobin (Hb) is a truly remarkable molecule. Human adult hemoglobin (Hb A) has a
tetrameric structure consisting of two α-chains with 141 amino acids each and two β-chains …

So geht es schneller: Ein hocheffizientes Screening neuer Potentiale gegen die
ursprünglichen Moleküldynamik (MD)‐Trajektorien von Testproteinen ermöglicht eine 10 5 …

NMR spectroscopy is one of the most important methods for determining protein structures.
The scientific community is constantly pushing the limits of NMR spectroscopy by …

Human ubiquitin has been extensively characterized using a variety of experimental and
computational methods and has become an important model for studying protein dynamics …