Analysis of K<sup>+</sup>/Na<sup>+</sup>selectivity of KcsA potassium channel with reference interaction site model theory
Bibliographic record
Abstract
As a preliminary approach, we have successfully analysed K+/Na+ selectivity of the KcsA potassium channel for the most selective ion occupancy state (1010) at the atomic level by using the reference interaction site model (RISM) integral equation theory [Q. Cui, V.H. Smith, Chem. Phys. Lett. 365, 110 (2002)]. With similar methods, in this paper, we analyse seven other most relevant ion occupancy states: (0101), (0110), (1001), (1000), (0100), (0010) and (0001). By analysing all the most relevant states, we are able to characterize some dynamic properties of the systems. More detailed solvation structures of the selectivity filter are presented and more solvation energetic data are obtained and compared with the available molecular dynamics simulation data. We predict consistent results with the simulations in that ions are best dehydrated at binding site 2. For ion occupancy states of most interest, we obtain good relative solvation free energies in comparison with the simulation data. The results in this paper further support the conclusion in our previous paper that the selectivity filter favours K+ over Na+ from the point of view of solvation.
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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 | 0.000 |
| 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".