Per-residue energy decomposition of ctxB-phytochemical complexes.
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https://figshare.com/articles/dataset/_p_Per-residue_energy_decomposition_of_ctxB-phytochemical_complexes_p_/31233115
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Per-residue contributions to the binding energy for all complexes are presented. Residues contribute moderately (≤−0.2 kJ/mol) to favorably (≤−0.5 kJ/mol), and their individual energy components (VdW-van der Waals force, Elec-electrostatic energy contribution, Pol-polar solvation energy, and SASA-nonpolar solvation energy) are presented. A diverse set of amino acid residues was identified as major contributors to binding. (XLSX)
创建时间：
2026-02-02
