Published December 27, 2024 | Version v1
Journal article Open

Complete computational design of high-efficiency Kemp elimination enzymes.

Creators

  • 1. Department of Biomolecular Sciences, Weizmann Institute of Science, 7610001 Rehovot, Israel.
  • 2. ROR icon Georgia Institute of Technology
  • 3. Department of Chemistry, Lund University, Box 124, 221 00 Lund, Sweden
  • 4. Department of Biochemistry and Molecular Biology, University of Debrecen, Debrecen, Hungary
  • 5. Department of Chemistry, BMC, Uppsala University, BMC Box 576, S-751 23 Uppsala, Sweden
  • 6. Structural Proteomics Unit, Weizmann Institute of Science, 7610001, Rehovot, Israel
  • 7. ROR icon Uppsala University

Description

Required files to run the classical molecular dynamics simulations, empirical valence bond (EVB) simulations performed to generate the data for the article: High-efficiency Kemp eliminases by complete computational design. 

Files

Classical_MD_Simulations.zip

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