Journal Article 1 QM and MD calculations 1 Research Support, Non-U.S. Gov't 1 Rubisco carboxylation reaction 1 active-site fragment models 1 carbon fixation in photosynthesis 1 constrained gradient minimization mehr ... large-scale QM/MM 1 molecular dynamics 1 multi-step enzyme mechanism 1 protonation states 1 thermodynamic integration 1 weniger ...