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.
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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
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