Journal Article 2 Research Support, Non-U.S. Gov't 2 7440-44-0 1 Carbon 1 EC 1.18.6.1 1 Nitrogenase 1 Protons 1 mehr ... QM and MD calculations 1 Rubisco carboxylation reaction 1 active-site fragment models 1 carbon fixation in photosynthesis 1 central carbon 1 constrained gradient minimization 1 density functional theory 1 enzyme mechanism 1 intermediates 1 large-scale QM/MM 1 molecular dynamics 1 multi-step enzyme mechanism 1 nitrogen fixation 1 protonation states 1 thermodynamic integration 1 weniger ...