Binding free energies and cation-π interaction energies of amantadine (or rimantidine) at three possible binding sites (His17, Phe20, and Trp21) of p7 ion channel.
收藏Figshare2015-12-02 更新2026-04-29 收录
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https://figshare.com/articles/dataset/_Binding_free_energies_and_cation_960_interaction_energies_of_amantadine_or_rimantidine_at_three_possible_binding_sites_His17_Phe20_and_Trp21_of_p7_ion_channel_/991053
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*Calculated using Autodock4.0 [33], energy in kJ/mol.**CCSD/6–311G(d,p) [37]–[40], energy in kJ/mol. In QM calculations the protonated amantadine is simplified as CH3NH3+, and the aromatic amino acids are replace by their aromatic side chains.
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2015-12-02
