Explicit Water Molecules Play a Key Role in the Mechanism of Rhodium‐Substituted Human Carbonic Anhydrase
Bibliographic record
Abstract
Abstract The efficient conversion of carbon dioxide into useful products is a prime challenge to modern chemistry. An alternative route to address this challenge based on a rhodium‐substituted human carbonic anhydrase is described that can be considered the first cofactor‐independent reductase. This artificial enzyme is able to convert CO2 into formic acid, with potential applications in renewable energy. Our quantum mechanical investigation (QM/QM′ method), which considers the entire catalytic pocket (390 atoms), provides evidence that the catalytic process is governed by an energetically favored σ‐bond‐metathesis mechanism and the rate‐limiting step is the release of formic acid (11.7 kcal mol−1). Water molecules are found to play an active role during the chemical process by contributing to reduce dramatically the energy of the rate‐limiting step and favoring an efficient regeneration of the catalyst.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".