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Enzyme dynamics and catalysis in the mechanism of DNA polymerase

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Abstract

This contribution contains the commentaries of the three authors about two papers in this issue of TCA that present alternative views of the role of conformational changes in the specificity of enzyme DNA polymerase β. Concepts such as dynamical effects, the induced fit model or the importance of sampling in modeling of enzymatic reactions are briefly revised within the context of the debate established in the two previous papers.

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Authors and Affiliations

  1. Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol, BS8 1TS, UK

    Adrian J. Mulholland

  2. Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, FL, 32611-8435, USA

    Adrian E. Roitberg

  3. Departamento de Química Física, Universidad de Valencia, 46100, Burjasot, Spain

    Iñaki Tuñón

Authors
  1. Adrian J. Mulholland
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  2. Adrian E. Roitberg
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  3. Iñaki Tuñón
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Corresponding authors

Correspondence to Adrian J. Mulholland, Adrian E. Roitberg or Iñaki Tuñón.

Additional information

Editor's Note: This paper and papers by Schlick T, Arora K, Beard WA, Wilson SH (doi:10.1007/s00214-012-1287-7) and Ram Prasad B, Kamerlin SCL, Florián J, Warshel A (doi:10.1007/s00214-012-1288-6) document and discuss contrasting outlooks on the questions of pre-chemistry and catalysis in DNA polymerase. All authors were initially provided with one another's manuscripts, at which point opportunities to make revisions were offered, and finally Mulholland, Roitberg, and Tuñón were given the 'last word' on the revised manuscripts in their role as commentators. The editors of TCA hope that this discussion will illuminate key issues affecting ongoing work in this area.

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Mulholland, A.J., Roitberg, A.E. & Tuñón, I. Enzyme dynamics and catalysis in the mechanism of DNA polymerase. Theor Chem Acc 131, 1286 (2012). https://doi.org/10.1007/s00214-012-1286-8

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  • DOI: https://doi.org/10.1007/s00214-012-1286-8

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