Supporting information PELE-MSM: a Monte Carlo based protocol for the estimation of absolute binding free energies Joan F Gilabert 1 , Christoph Grebner 4 , Daniel Soler 2 , Daniel Lecina 1 , Marti Municoy 1 , Oriol Gracia Carmona 1 , Robert Soliva 2 , Martin J. Packer 3 , Samantha J. Hughes 3 , Christian Tyrchan 4 , Anders Hogner 4 and Victor Guallar 1,5 1 Barcelona Supercomputing Center, Jordi Girona 29, E-08034 Barcelona, Spain 2 Nostrum Biodiscovery, Jordi Girona 29, Nexus II D128, 08034, Barcelona, Spain 3 Chemistry, R&D Oncology, AstraZeneca, Cambridge CB4 0QA, United Kingdom 4 Medicinal Chemistry, Research and Early Development Cardiovascular, Renal and Metabolism, BioPharmaceuticals R&D, AstraZeneca, Gothenburg, Sweden 5 ICREA, Passeig Lluís Companys 23, E-08010 Barcelona, Spain 2D structures of ligands used in the study 1UP, ΔG exp = -7.70 kcal/mol 2UP, ΔG exp = -6.50 kcal/mol 4UP, ΔG exp = -7.73 kcal/mol 6UP, ΔG exp = -7.89 kcal/mol 7UP, ΔG exp = -8.99 kcal/mol 675, ΔG exp = -7.71 kcal/mol