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Article

Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.

Journal of the American Chemical Society - 16 Apr 2008

Pan Yongmei, Gao Daquan, Zhan Chang-Guo

Abstract excerpt

The competing reaction pathways and the corresponding free energy barriers for cocaine hydrolysis catalyzed by an anti-cocaine catalytic antibody, mAb15A10, were studied by using a novel computational strategy based on the binding free energy calculations on the antibody binding with cocaine and transition states. The calculated binding free energies were used to evaluate the free energy barrier shift from the...

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Identifiers

PMID: 18341277
DOI: 10.1021/ja077972s
PMCID: PMC2878667

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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