As a first attempt to meet this need, we initially developed efficient protocols (implemented as shellscripts) and a basic PyMOL plugin (for the legacy Tkinter GUI) as Enlighten (). These protocols have already been used to analyze enzyme-substrate interactions and dynamics as well as for preparation for quantum mechanical / molecular mechanical (QM/MM) simulations of enzyme reactions . Now, we introduce Enlighten2, which includes a Python package for the protocols, a new userfriendly PyMOL plugin and, notably, a Docker image with all the required software that allows seamless running of simulations on Windows, Mac and Linux operating systems without non-trivial software installation. Therefore, apart from PyMOL itself, the plugin only requires Docker to be installed and running. In addition, both the Python package and the plugin give users increased flexibility over the original Enlighten implementation. Enlighten2 thereby enables experimentalists to easily perform basic MD simulations of their protein-ligand system of interest through a familiar and open-source interface, without requiring the knowledge for using or manual installation of an MD software package or utilities. 1. A Python package with wrappers for AmberTools (AMBER 2018, University of California, San Francisco) programs and predefined protocols for enzyme-ligand system preparation, relaxation and production dynamics. The package automates the usage of external programs for system preparation (AmberTools and propka3.1 ; see Fig. ). Details can be found on the project GitHub repository page (). It also includes protocols for two types of MD simulations: relaxation (consists of restrained gradual minimization, simulated annealing and final minimization) and dynamics (consists of heating, production MD and final minimization).