MD simulations of Human Sigma1 Receptor Trimer Uncovers Cholesterol Dependent Stabilization and Ligand Specific Dynamics
Vittoria Nanna, Costanza Paternoster, Alessio Bartocci, Dritan Siliqi, Domenico Alberga, Carmen Abate, Gianluca Lattanzi, Giuseppe Felice Mangiatordi
Across 12 µs of all-atom simulations, cholesterol stabilizes the sigma-1 receptor trimer, while haloperidol, unlike (+)-pentazocine, engages β6-strand W136 to tighten interprotomer coupling.
Journal of Chemical Information and Modeling · Jun 1, 2026Peer-reviewedPharmacology & Toxicology✦ In-depth digest