ListarQFA_Articles por tema "Quantum Mechanics/Molecular Mechanics (QM/MM)"

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    • closedAccess   Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer 

      Świderek, Katarzyna; Arafet Cruz, Kemel; Kohen, Amnon; Moliner, Vicent American Chemical Society (2017-02)
      Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ...

    • openAccess   QM/MM Study of L-Lactate Oxidation by Flavocytochrome b2 

      Ruiz-Pernía, José Javier; de la LANDE, Aurélien; Lévy, B.; Lederer, F.; Demachy, I.; Moliner, Vicent; Guillet, Natacha Royal Society of Chemistry (2016-05-18)
      In this work, we have performed molecular dynamics simulations using a hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) scheme to study the mechanism of L-lactate oxidation by flavocytochrome b2 (Fcb2). Our results ...