National Academy of Sciences
Proceedings of the National Academy of Sciences, Volume 122, Issue 30, July 2025.
SignificanceCatalysis plays an important role in many fields, from industrial chemistry to the molecular biology of the cell. The efficiency of a catalyst for accelerating a reaction strongly depends on its molecular structure and interactions with the …
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Optimal kinetics for catalytic cycles from a single path-sampling simulation
Proceedings of the National Academy of Sciences, Volume 122, Issue 30, July 2025. SignificanceCatalysis plays an important role in many fields, from industrial chemistry to the molecular biology of the cell. The efficiency of a catalyst for accelerating a reaction strongly depends on its molecular structure and interactions with the …