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The QM/MM molecular dynamics and free energy simulations of the acylation reaction catalyzed by the serine carboxyl peptidase kumamolisin-As

Quantum mechanical/molecular mechanical molecular dynamics and free energy simulations are performed to study the acylation reaction catalyzed by kumamolisin-As, a serine-carboxyl peptidase, and to elucidate the catalytic mechanism and the origin of substrate specificity. It is demonstrated that the...

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Detalles Bibliográficos
Main Authors: Xu, Qin, Guo, Hao-Bo, Wlodawer, Alexander, Nakayama, Toru, Guo, Hong
Formato: Artigo
Idioma:Inglês
Publicado: 2007
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2533263/
https://ncbi.nlm.nih.gov/pubmed/17326662
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/bi061737p
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