An Average Solvent Electrostatic Configuration Protocol for QM/MM Free Energy Optimization: Implementation and Application to Rhodopsin Systems

Yoelvis Orozco-Gonzalez, Madushanka Manathunga, Maria del Carmen Marin, Damianos Agathangelou, Kwang-Hwan Jung, Federico Melaccio, Nicolas Ferre, Stefan Haacke, Kaline Coutinho, Sylvio Canuto, Massimo Olivucci
Journal of Chemical Theory and Computation, 13 6391–6404 (2017)