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We studied the energetics of the closed-ring mechanism of the acid-catalysed dehydration of d-fructose to 5-hydroxymethylfurfural (HMF) by carrying out canonical ensemble free-energy calculations using bias-sampling, hybrid Quantum Mechanics/Molecular Mechanics Molecular Dynamics simulations with explicit water solvent at 363K. The quantum mechanical calculations are performed at the PM3 theory level...
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