Free energy landscapes of prototropic tautomerism in pyridoxal 5′‐phosphate schiff bases at the active site of an enzyme in aqueous medium
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DOI: 10.1002/jcc.25338
Abstract: We have performed hybrid quantum‐classical metadynamics simulations and quantum chemical calculations to investigate the free energy landscapes of intramolecular proton transfer and associated tautomeric equilibrium in pyridoxal 5 ′ ‐phosphate (PLP) Schiff Bases, namely the… read more here.
Keywords: energy landscapes; plp; active site; free energy ... See more keywords