Dataset for Manuscript "Enantioselectivity in Chiral Rotaxanes Arises from the Interplay of Conformation, Interaction Energy, and Ensemble Structure"
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This repository constains coordinates, scripts and raw data, as well as selected input/output and trajectory files produced for the Manuscript "Enantioselectivity in Chiral Rotaxanes Arises from the Interplay of Conformation, Interaction Energy, and Ensemble Structure"
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Zenodo创建时间：
2026-06-05
