Towards a rational design of antibody catalysts through computational chemistry

Sergio Martí, Juan Andrés, Vicent Moliner, Estanislao Silla, Iñaki Tuñón, Juan Bertrán

Research output: Contribution to journalArticleResearchpeer-review

7 Citations (Scopus)

Abstract

Stabilizing the transition state of a reaction is not the only consideration in the design of catalytic antibodies. The energetics of the substrate-catalyst complex preceding the transition state also play a role. The picture shows such a complex for an oxy-Cope rearrangement in the active site of the antibody catalyst AZ-28 in its germline form.
Original languageEnglish
Pages (from-to)904-909
JournalAngewandte Chemie - International Edition
Volume44
Issue number6
DOIs
Publication statusPublished - 2 Feb 2005

Keywords

  • Catalytic antibodies
  • Computer chemistry
  • Enzyme models
  • Oxy-Cope rearrangement

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