The analysis revealed a clear trend in the total binding energies (ΔG_total), following the order: Seq7 (−31.82 kcal/mol −1 ) < Cyclic (−29.01 kcal/mol −1 ) < Disulfide (−27.71 kcal/mol −1 ) < Seq1 (−25.18 kcal/mol −1 ) < Seq6 (−20.21 kcal/mol −1 ) < Standard (−16.88 kcal/mol −1 ).
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Food-derived linear vs. rationally designed cyclic peptides as potent TNF-alpha inhibitors: an integrative computational study.
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