AI-guided transition path sampling reveals distinct dimerization pathways of STIM1 transmembrane helices
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The notebook TPS.ipynb contains code and files to reproduce TPS training and crossvaliation. For gromacs input files, see the directory gmx_files. Transition state ensemble (TSE) and bound state ensemble (BSE) clusters are deposited in the corresponding directories. Example transition path trajectories are deposted in Example_trajectories.
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Zenodo创建时间：
2025-02-17
