Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking - Hou, Tingjun; Wang, Junmei; Li, Youyong; Wang, Wei (Journal of computational chemistry, 2011)
Keywords: Accuracy; Approximation; binding free energy; Binding sites; Catalytic Domain; generalized Born; Ligands; MM/GBSA; MM/PBSA; Models, Molecular; molecular docking; Molecular Dynamics Simulation; Poisson Boltzmann; Proteins; Proteins - chemistry; Software; Surface Properties; Technological change; Thermodynamics