Article Binding free energy Binding site Catalysis Keywords G6PD mutants MD simulations Structural stability X ray analysis X ray crystallography amino acid sequence binding site catalysis cholesterol metabolism comparative study computer model conformational transition controlled study crystal structure enzyme active site enzyme activity enzyme kinetics enzyme structure gene mutation genetic polymorphism glucose 6 phosphate dehydrogenase glucose 6 phosphate dehydrogenase deficiency human hydrophobicity ligand binding mathematical analysis