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Potential energy scans of approximately 450 conformations of α-deoxyribofuranose (α-Deo) and β-deoxyribofuranose (β-Deo). QM potential energies are cut off at 12 kcal/mol. QM is black, MM using optimized parameters is red and MM using unoptimized parameters is blue. Differences in energy (EQM-EMM), shown in the bottom plot, for MM using optimized parameters is red and MM using unoptimized parameters is blue.
