Data and simulation scripts for the manuscript "A Unified Framework for pKA Shift Prediction: Establishing a Common Baseline for Molecular Modeling Accuracy"
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Description (see README.md for more details) This repository the original data and processing scripts used in our scientific article "A Unified Framework for pKa Shift Prediction: Establishing a Common Baseline for Molecular Modeling Accuracy". It contains processed simulation data, simulation scripts used to generate the data, plotting scripts, and a modified version of the `pepkalc` tool used to reproduce the visualizations and tables presented in the article.
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Zenodo创建时间：
2026-06-11
