Source data and analysis script for 'Conformation Is Not a Rate: When and Why Active-Site Descriptors Fail to Predict Alcohol Dehydrogenase Kinetics
Year: 2026
Type: dataset
Abstract: Source data and analysis script for "Conformation Is Not a Rate: When and Why Active-Site Descriptors Fail to Predict Alcohol Dehydrogenase Kinetics" This deposit contains the auditable source-data file and analysis script underlying the quantitative comparisons made in the accompanying review manuscript (submitted to the Journal of Computer-Aided Molecular Design) and its Supplementary Information. Every input value in the script is taken verbatim from a cited primary source, with the source identified alongside the value; every derived quantity (energetic equivalents of fold-changes, cross-study rate comparisons, etc.) is computed by the script and explicitly labelled as derived. No value is imputed, fitted, or estimated beyond what is stated in the cited sources, and no new experimental, molecular-dynamics, or quantum-mechanical data were generated in this study — this deposit exists solely so that the transformation of already-published numbers into the comparisons discussed in the manuscript can be independently checked. Contents:calc.py — Python script performing the calculations, with inline citation of each input's source.calc_results.json — full output of calc.py, retaining the source of each input value.README.md — description of contents and instructions for reproducing the output (python3 calc.py). Related identifiers: this dataset accompanies a manuscript submitted to the Journal of Computer-Aided Molecular Design (link/DOI to be added upon acceptance via Zenodo's "Related works" field).
Author: AKTAS, Fatih
Institution: Düzce Üniversitesi
Language: English
Subfield: Molecular Biology
Domain: Life Sciences
Open Access status: green
OpenAlex ID: W7204454074