Towards a rational design of antibody catalysts through computational chemistry

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

doi:10.1002/anie.200461325

Towards a rational design of antibody catalysts through computational chemistry

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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-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 language	English
Pages (from-to)	904-909
Journal	Angewandte Chemie - International Edition
Volume	44
Issue number	6
DOIs	https://doi.org/10.1002/anie.200461325
Publication status	Published - 2 Feb 2005

Keywords

Catalytic antibodies
Computer chemistry
Enzyme models
Oxy-Cope rearrangement

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10.1002/anie.200461325

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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.",

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AU - Andrés, Juan

AU - Moliner, Vicent

AU - Silla, Estanislao

AU - Tuñón, Iñaki

AU - Bertrán, Juan

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AB - 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.

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KW - Computer chemistry

KW - Enzyme models

KW - Oxy-Cope rearrangement

U2 - 10.1002/anie.200461325

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JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

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