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Validating computer simulations of enantioselective catalysis; Reproducing the large steric and entropic contributions in Candida Antarctica lipase B

The prospect for computer aided refinement of stereoselective enzymes is further validated by simulating the ester hydrolysis by the wild type and mutants of CalB, focusing on the challenge of dealing with strong steric effects and entropic contributions. This was done using the empirical valence bo...

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Bibliografische gegevens
Hoofdauteurs: Schopf, Patrick, Warshel, Arieh
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2014
Onderwerpen:
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4057354/
https://ncbi.nlm.nih.gov/pubmed/24403025
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.24506
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