Unraveling neurotensin receptor 1 conformational landscape with machine learning

The G-Protein Coupled Receptors regulate many biological processes through interactions with their ligands. The binding of ligand causes conformational changes in the receptor which leads to its activation. During the activation mechanism, the receptor samples many transient states which can lead to one of the parallel paths of activation. The experimental methods to determine protein structure capture a static representation of the protein and cannot describe the transient states. Therefore, alternative physics-based methods like All-Atom Molecular Dynamics (MD) can be used to sample these states.