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Towards Quantitative Computer Aided Studies of Enzymatic Enantioselectivity: The case of Candida antarctica lipase A
The prospect for consistent computer aided refinement of stereoselective enzymes is explored by simulating of the hydrolysis of enantiomers of an α-substituted ester by the wild type and mutants of CALA, using several strategies. In particular we focus on the use of the empirical valence bond (EVB)...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3414264/ https://ncbi.nlm.nih.gov/pubmed/22190449 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/cbic.201100600 |
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