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Calculated binding free energy.

NIAID Data Ecosystem2026-03-10 收录

结合自由能

分子筛选

数据链接：

https://figshare.com/articles/dataset/Calculated_binding_free_energy_/7360688 数据链接链接失效反馈

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资源简介：

Average and standard deviation of three calculations.

应用场景：

创建时间：

2018-11-19

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The calculated binding free energies for the compounds docked either to the X-ray structure or the simulated structure of LCAT (after 1 us).

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Binding free energy and its components during MD simulation.

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Free energies of binding calculated by Chemscore (ΔGbind kJ/mol) for WT and Y652A.

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