OpenMMDL - Simplifying the Complex: Building, Simulating, and Analyzing Protein-Ligand Systems in OpenMM.
Journal of chemical information and modeling February 24, 2025 Valerij Talagayev, Yu Chen, Niklas Piet Doering et al. 16 citations
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...