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Utilizing the dipeptide Ace-AsnGly-NH2 (AsnGly) as a model system, the free energy barriers of the reaction steps have been modeled in parallel with time-resolved measurements of all species involved, obtained by NMR and IR spectroscopy. The convergent results of the theoretical and experimental data provide a quantitative description of all the kinetic constants for this four-step reaction. Furthermore, this study lends support to the two-step mechanism hypothesis for succinimide formation proposed in the literature and untangles the molecular origin of the reaction\u2019s pH dependence. By bridging atomic structure to reaction kinetics, this work paves the way for the next-generation prediction algorithms, which are essential for the advancement of biologics.<\/jats:p>","DOI":"10.1021\/jacs.6c11010","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T13:12:24Z","timestamp":1785849144000},"page":"33727-33734","source":"Crossref","is-referenced-by-count":0,"title":["A Combined Experimental-Theoretical\nApproach Unveils\nthe Comprehensive Asn Deamidation Kinetics"],"prefix":"10.1021","volume":"148","author":[{"given":"Maria Laura","family":"De Sciscio","sequence":"first","affiliation":[{"name":"University of Rome , , Sapienza, P.le A. Moro 5 ,","place":["Rome, Italy, 00185"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rosanna","family":"Mosetti","sequence":"additional","affiliation":[{"name":"University of Rome Sapienza , , P.le Aldo Moro 5 ,","place":["Rome, Italy, 00185"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7990-5117","authenticated-orcid":true,"given":"Annalisa","family":"D\u2019Arco","sequence":"additional","affiliation":[{"name":"University of Rome Sapienza , , P.le Aldo Moro 5 ,","place":["Rome, Italy, 00185"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stefano","family":"Lupi","sequence":"additional","affiliation":[{"name":"University of Rome Sapienza , , P.le Aldo Moro 5 ,","place":["Rome, Italy, 00185"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0022-4499","authenticated-orcid":true,"given":"Mariana","family":"Gallo","sequence":"additional","affiliation":[{"name":"University of Parma , ,","place":["Parma, Italy, 43125"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Thelma A.","family":"Pertinhez","sequence":"additional","affiliation":[{"name":"University of Parma , ,","place":["Parma, Italy, 43125"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7171-8779","authenticated-orcid":true,"given":"Fabrizio","family":"Vetica","sequence":"additional","affiliation":[{"name":"University of Rome , , Sapienza, P.le A. 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