NMR analysis of GPCR conformational landscapes and dynamics

Conformational Dynamics and Energy Landscapes of Ligand Binding in RyR1

Conformational Ensembles in GPCR Activation

Recent advances in G-protein-coupled receptor structural biology have provided only limited insight into the active conformations of these key signaling molecules. A paper from Nygaard et al. reveals the dynamic nature of GPCRs along the activation pathway by complementing NMR experiments with ultralong-timescale molecular dynamics simulations.

Conformational Study on Pheromonotropin neuropeptide using NMR and Molecular Dynamics

Pheromonotropic neuropeptide, Pseudaletia pheromonotropin, is an 18 amino acid peptide with the sequence Lys-Leu-Ser-Tyr-Asp-Asp-Lys-Val-Phe-Glu-Asn-Val-Glu-Phe-Thr-Pro-Arg-Leu which is widely distributed in female moths of Bombyx mori. This peptide is structurally related to leucopyrokinin, an insect myotropic neuropeptide, responsible for melanization and reddish coloration hormone (MRCH) act...

Conformational ensembles and sampled energy landscapes: Analysis and comparison

We present novel algorithms and software addressing four core problems in computational structural biology, namely analyzing a conformational ensemble, comparing two conformational ensembles, analyzing a sampled energy landscape, and comparing two sampled energy landscapes. Using recent developments in computational topology, graph theory, and combinatorial optimization, we make two notable con...

NMR Spectroscopy: a Tool for Conformational Analysis

The present review deals with the application of NMR data to the conformational analysis of simple organic compounds, together with other experimental methods like infrared spectroscopy and with theoretical calculations. Each sub-section describes the results for a group of compounds which belong to a given organic function like ketones, esters, etc. Studies of a single compound, even of specia...