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ΔΔG predicted from FEP in comparison with available literature data.

NIAID Data Ecosystem2026-05-01 收录

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https://figshare.com/articles/dataset/_G_predicted_from_FEP_in_comparison_with_available_literature_data_/24252329 数据链接链接失效反馈

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ΔΔG predicted from FEP in comparison with available literature data.

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创建时间：

2023-10-05

药物分子设计

自由能微扰计算

Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can b

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MMPBSA analysis results.

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Cervical cancer remains one of the leading causes of cancer-related mortality among women worldwide, particularly in low- and middle-income countries, highlighting the need for improved strategies in

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Summary of the MM-GBSA calculations of binding free energy of ATP (ΔGbind) based on the proposed ATP-binding modes.

分子对接

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#the PDB entry codes for closed and open structures used in in silico docking are 3H9V and 4WD1, respectively;aDocking ATP into closed or open structures of zfP2X4.1 with proper preparation and minimi

Figshare2015-12-02 更新40

A Method to Calculate the Relative Binding Free Energy Differences of α‑Helical Stapled Peptides

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Hydrocarbon-stapled peptides are a class of bioactive α-helical ligands developed to target protein–protein interactions. Peptide stapling has benefited from the development of several chemical reacti

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Binding free energy and its components during MD simulation.

分子动力学模拟

结合自由能

Binding free energy and its components during MD simulation.

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