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Photo Lynn Kamerlin

Lynn Kamerlin

Professor

Photo Lynn Kamerlin

Challenges in computational studies of enzyme structure, function and dynamics

Author

  • Alexandra T P Carvalho
  • Alexandre Barrozo
  • Dvir Doron
  • Alexandra Vardi Kilshtain
  • Dan Thomas Major
  • Shina Caroline Lynn Kamerlin

Summary, in English

In this review we give an overview of the field of Computational enzymology. We start by describing the birth of the field, with emphasis on the work of the 2013 chemistry Nobel Laureates. We then present key features of the state-of-the-art in the field, showing what theory, accompanied by experiments, has taught us so far about enzymes. We also briefly describe computational methods, such as quantum mechanics-molecular mechanics approaches, reaction coordinate treatment, and free energy simulation approaches. We finalize by discussing open questions and challenges.

Publishing year

2014-11

Language

English

Pages

62-79

Publication/Series

Journal of Molecular Graphics and Modelling

Volume

54

Document type

Journal article

Publisher

Elsevier

Keywords

  • Enzymes/chemistry
  • Models, Molecular
  • Molecular Dynamics Simulation

Status

Published

ISBN/ISSN/Other

  • ISSN: 1093-3263