An optimized variant of the MM/GBSA method is presented by Maffucci and coworkers, they refereed at this script as Nwat-MMGBSA. The innovative approach consists in consider a fixed numer of water molecules around the ligand as these mediated the interactions between tha ligand and the receptor. The potential enhancement is subject to the role played by water on the system. The script demonstrate a good peeformance both in CPU and GPU, making it flexible for any hardware environment.
An optimized variant of the MM/GBSA method is presented by Maffucci and coworkers, they refereed at this script as Nwat-MMGBSA. The innovative approach consists in consider a fixed numer of water molecules around the ligand as these mediated the interactions between tha ligand and the receptor. The potential enhancement is subject to the role played by water on the system. The script demonstrate a good peeformance both in CPU and GPU, making it flexible for any hardware environment.