Molecular dynamics (MD) simulations have become an essential tool for studying the dynamics of biological systems and exploring protein-ligand interactions. OpenMM is a modern, open-source software toolkit designed for MD simulations. Until now, it has lacked a module dedicated to building receptor-ligand systems, which is highly useful for investigating protein-ligand interactions for drug...
The natural product Salvinorin A (SalA) was the first nitrogen-lacking agonist discovered for the opioid receptors and exhibits high selectivity for the kappa opioid receptor (KOR) turning SalA into a promising analgesic to overcome the current opioid crisis. Since SalA’s suffers from poor pharmacokinetic properties, particularly the absence of gastrointestinal bioavailability, fast metabolic...