BiophysicsJournal of Chemical Theory and ComputationPeer-reviewed
QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling
Maximilian C. Pöverlein, Andreas Hulm, Johannes C. B. Dietschreit…·Ville R. I. Kaila
This study uses QM/MM methods with advanced sampling to simulate long-range proton transfer in Complex I, revealing new mechanistic insights into protonation dynamics.
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