Computational Tools Applied to Enzyme Design
− a review

• Authors: Fernando García-Guevara , Mayra Avelar , Marcela Ayala , Lorenzo Segovia
• Languages of publication: EN

Abstracts

EN

The protein design toolbox has been greatly
improved by the addition of enzyme computational
simulations. Not only do they warrant a more ambitious
and thorough exploration of sequence space, but a much
higher number of variants and protein-ligand systems
can be analyzed in silico compared to experimental
engineering methods. Modern computational tools are
being used to redesign and also for de novo generation
of enzymes. These approaches are contingent on a
deep understanding of the reaction mechanism and the
enzyme’s three-dimensional structure coordinates, but
the wealth of information produced by these analyses
leads to greatly improved or even totally new types of
catalysis.

Keywords

EN

protein engineering; enzyme design; moleculardynamics; quantum mechanics

• Publisher: De Gruyter Open
• Journal: Biocatalysis
• Year: 2014
• Volume: 1
• Issue: 1

Dates

accepted

10 - 11 - 2015

received

11 - 8 - 2015

online

2 - 2 - 2016

Contributors

author

Fernando García-Guevara

• Departamento
  de Ingeniería Celular y Biocatálisis, Instituto de Biotecnología,
  Universidad Nacional Autónoma de México, Av. Universidad
  2001, Col. Chamilpa, CP 62210, Cuernavaca, Morelos, México

author

Mayra Avelar

• Departamento
  de Ingeniería Celular y Biocatálisis, Instituto de Biotecnología,
  Universidad Nacional Autónoma de México, Av. Universidad
  2001, Col. Chamilpa, CP 62210, Cuernavaca, Morelos, México

author

Marcela Ayala

• Departamento
  de Ingeniería Celular y Biocatálisis, Instituto de Biotecnología,
  Universidad Nacional Autónoma de México, Av. Universidad
  2001, Col. Chamilpa, CP 62210, Cuernavaca, Morelos, México

author

Lorenzo Segovia

• Departamento
  de Ingeniería Celular y Biocatálisis, Instituto de Biotecnología,
  Universidad Nacional Autónoma de México, Av. Universidad
  2001, Col. Chamilpa, CP 62210, Cuernavaca, Morelos, México

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Identifiers

DOI

10.1515/boca-2015-0009