Gibbs free binding energy values obtained via MM/PBSA calculations
收藏DataCite Commons2025-07-19 更新2025-09-08 收录
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https://figshare.com/articles/dataset/Gibbs_free_binding_energy_values_obtained_via_MM_PBSA_calculations/29603588/1
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The table presents the Gibbs free binding energy (ΔG) values, estimated using the Molecular Mechanics/Poisson-Boltzmann Surface Area (MM/PBSA) method. The calculations were performed on a set of 8,000 frames, extracted at 10 ps intervals from a 1 μs molecular dynamics trajectory, starting from 0.2 μs, related to complexes formed by the mTOR receptor and its respective ligands. All energy values are expressed in kilocalories per mole (kcal/mol) and represent "means ± standard deviation" derived from the trajectory analysis.
提供机构：
figshare
创建时间：
2025-07-19
