Mental health disorders (MHD) rank among the top 10 global causes of disease burden, with significant economic and social costs. Current treatments often have limited efficacy or tolerability, and there has been little recent innovation in treatments. In the past decade, clinical research on Psychedelic-Assisted Therapies (PAT) for treating MHD has increased in high-income countries, while most...
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...