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Here, a multiscale analytical strategy integrates electrochemical active surface area (ECSA), gap\u2010mode surface\u2010enhanced Raman spectroscopy (SERS), and ensemble\u2010based all\u2010atom molecular dynamics simulations to connect macroscopic adsorption behavior with microscopic assembly states on gold surfaces. Tyr\u2010Tyr\u2010Tyr (YYY), an extraordinarily adhesive peptide with an unresolved mechanism for its strong interfacial affinity, is used as a model system. The results show that fundamentally distinct microscopic organizations can exhibit nearly identical macroscopic adsorption states. Systematic sequence mutants further reveal that consecutive Tyr residues sustain the hydrogen\u2010bond\u2010driven lateral aggregation, from which Tyr\u2010Phe\u2010Tyr (YFY) emerges as a compact anchoring motif that retains strong gold affinity while suppressing aggregation. Beyond resolving this peptide\u2010gold assembly problem, our work advances an ensemble\u2010based perspective for interpreting interfacial Raman spectra and provides a foundation for programmable bio\u2010interface engineering, with potential applications in biosensing, peptide\/protein arrays, and other functional bio\u2010metal platforms.<\/jats:p>","DOI":"10.1002\/smtd.71094","type":"journal-article","created":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T06:11:26Z","timestamp":1791353486000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Decoding Peptide Conformational Ensembles at Gold Interfaces for Sequence\u2010Encoded Bio\u2010Interface Engineering"],"prefix":"10.1002","author":[{"given":"Jinhua","family":"He","sequence":"first","affiliation":[{"name":"State Key Laboratory of Physical Chemistry of Solid Surfaces The MOE Key Laboratory of Spectrochemical Analysis &amp; Instrumentation Department of 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