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Computational Approach for Ranking Mutant Enzymes According to Catalytic Reaction Rates

A computationally efficient approach for ranking mutant enzymes according to the catalytic reaction rates is presented. This procedure requires the generation and equilibration of the mutant structures, followed by the calculation of partial free energy curves using an empirical valence bond potenti...

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Autori principali: Kumarasiri, Malika, Baker, Gregory A., Soudackov, Alexander V., Hammes-Schiffer, Sharon
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2009
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC2664535/
https://ncbi.nlm.nih.gov/pubmed/19235997
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp810363k
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