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

Access to Document

10.1002/anie.200461325

Cite this

@article{006d0860cc684fb281f23421847168d3,

title = "Towards a rational design of antibody catalysts through computational chemistry",

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.",

keywords = "Catalytic antibodies, Computer chemistry, Enzyme models, Oxy-Cope rearrangement",

author = "Sergio Mart{\'i} and Juan Andr{\'e}s and Vicent Moliner and Estanislao Silla and I{\~n}aki Tu{\~n}{\'o}n and Juan Bertr{\'a}n",

year = "2005",

month = feb,

day = "2",

doi = "10.1002/anie.200461325",

language = "English",

volume = "44",

pages = "904--909",

journal = "Angewandte Chemie - International Edition",

issn = "1433-7851",

publisher = "John Wiley and Sons Ltd",

number = "6",

}

TY - JOUR

T1 - Towards a rational design of antibody catalysts through computational chemistry

AU - Martí, Sergio

AU - Andrés, Juan

AU - Moliner, Vicent

AU - Silla, Estanislao

AU - Tuñón, Iñaki

AU - Bertrán, Juan

PY - 2005/2/2

Y1 - 2005/2/2

N2 - 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.

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.

KW - Catalytic antibodies

KW - Computer chemistry

KW - Enzyme models

KW - Oxy-Cope rearrangement

U2 - 10.1002/anie.200461325

DO - 10.1002/anie.200461325

M3 - Article

VL - 44

SP - 904

EP - 909

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

SN - 1433-7851

IS - 6

ER -

Towards a rational design of antibody catalysts through computational chemistry

Abstract

Keywords

Access to Document

Fingerprint

Cite this