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Search: WFRF:(Kilshtain Alexandra Vardi)

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  • Carvalho, Alexandra T P, et al. (author)
  • Challenges in computational studies of enzyme structure, function and dynamics
  • 2014
  • In: Journal of Molecular Graphics and Modelling. - : Elsevier BV. - 1093-3263 .- 1873-4243. ; 54, s. 62-79
  • Research review (peer-reviewed)abstract
    • 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.
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Type of publication
research review (1)
Type of content
peer-reviewed (1)
Author/Editor
Barrozo, Alexandre (1)
Carvalho, Alexandra ... (1)
Major, Dan Thomas (1)
Doron, Dvir (1)
Kilshtain, Alexandra ... (1)
Kamerlin, Lynn Shina ... (1)
University
Uppsala University (1)
Language
English (1)
Research subject (UKÄ/SCB)
Engineering and Technology (1)
Year
2014 (1)

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