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After undergoing directed evolution, changes to the positioning of active site residues in Kemp eliminases can alter electric fields (EFs) and improve catalytic efficiency. However, optimizing EFs during the enzyme design process remains a challenge. Here we investigate how implicit solvation and external EFs reposition bond and ring critical points (CPs) in the reactant state of a truncated Kemp eliminase system using density functional theory and the quantum theory of atoms in molecules. We find that a linear correlation exists between the bond\u2010ring CP distances integral to the Kemp elimination ring\u2010opening reaction and activation barriers. The N\u2500O stretching mode of the benzisoxazole ring that coincides with the reaction coordinate is also found to move ring CPs to varying degrees for each EF strength tested. EFs that move the ring CPs the largest magnitude and in the proper orientation toward the N\u2500O bond CP correlate with the smallest activation barriers. Since reactant state QTAIM calculations are significantly less expensive than directly calculating activation barriers, this may provide an avenue for screening computationally designed enzymes that catalyze ring\u2010opening reactions.<\/jats:p>","DOI":"10.1002\/cphc.70555","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T03:58:18Z","timestamp":1788235098000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Predicting Activation Barriers With Ring and Bond Critical Points in the Kemp Elimination Reaction"],"prefix":"10.1002","volume":"27","author":[{"given":"Hunter","family":"Redmon","sequence":"first","affiliation":[{"name":"Department of Chemistry &amp; Biochemistry University of Colorado Colorado Springs  Colorado Springs Colorado USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Katie 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