AMBER DFT 5 QM-MM 5 SIESTA 5 CHORISMATE MUTASE 3 CORISMATO MUTASA 3 PHM 3 TRHBN 3 AB-INITIO METHODS 2 CO 2 Carbon Monoxide 2 DEOXY-HEMOGLOBIN 2 DESOXI-HEMOGLOBINA 2 Dissociation 2 Dynamics 2 Free energy 2 Haemoglobins 2 Hemeproteins 2 ILS 2 Kinetics 2 Ligands 2 MD 2 METODOS AB-INITIO 2 MSMD 2 Molecular Dynamics Simulation 2 Molecular dynamics 2 NITRIC OXIDE 2 NITRITE 2 NITRITO 2 NO 2