Dataset 2 for paper "Esimation of free energy of ligand binding using Multi-eGO"
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资源简介：
Dataset2 contains Kinase dataset and part of Lysozyme-Benzene dataset: LYZ-BNZ: Unbiased binding simulations Kinase: APO trainng, reference, and multi-eGO simulations HOLO training, reference and multi-eGO simulations of both Dasatinib and PP1 Thermodynamic integration of both Dasatinib and PP1
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Zenodo创建时间：
2024-08-31
