https://phys.org/news/2018-07-simulation-receptors-reveals-ligand-binding-site.html

These normal cell processes involve complex "dominoes" of biochemical signals that are carried across the cell through protein-ligand interactions. On the other hand, they also lie at the core of a vast number of diseases. An entire branch of research known as "receptor pharmacology" is dedicated to exploiting these interactions with synthetic ligands (drugs), attempting to find ligand-binding sites that can exploited as a drug target.

Now, scientists led by Professor Horst Vogel at EPFL have developed a computer simulation of the widespread muscarinic acetylcholine receptor. Specifically, the scientists examined the M3 and M4 subtypes of the receptor, which are majorly involved in the function of the lungs (M3) and the central nervous system (M3 and M4).