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Serine protease acylation proceeds with a subtle re-orientation of the histidine ring at the tetrahedral intermediate

The acylation mechanism of a prototypical serine protease-trypsin and its complete free energy reaction profile have been determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations with umbrella sampling.

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Bibliografiska uppgifter
Huvudupphovsmän: Zhou, Yanzi, Zhang, Yingkai
Materialtyp: Artigo
Språk:Inglês
Publicerad: 2010
Ämnen:
Länkar:https://ncbi.nlm.nih.gov/pmc/articles/PMC3213857/
https://ncbi.nlm.nih.gov/pubmed/21116528
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c0cc04112b
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