The enthalpic contribution in each complex did not follow a clear trend with affinity, with all but the 1E6-A2- RQF GPD FPTI interaction (ΔH° = 6.3 kcal/mol) generating an energetically favorable enthalpy value (ΔH° = –3.7 to –11.4 kcal/mol); this indicated a net gain in electrostatic interactions during complex formation.
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Hotspot autoimmune T cell receptor binding underlies pathogen and insulin peptide cross-reactivity.
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