Theoretical pK_a prediction of the α-phosphate moiety of uridine 5′-diphosphate-GlcNAc

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• 作者：Bhavaniprasad Vipperla^a ; Thomas M. Griffiths^a ; Xingyong Wang^a ; ^b ; Haibo Yu^a ; ^b ; ^{hyu@uow.edu.au}
• 关键词：UDP-GlcNAc ; OGT ; Gaussian ; pKa ; Density functional theory ; SMD
• 刊名：Chemical Physics Letters
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：667
• 期：Complete
• 页码：220-225
• 全文大小：478 K
• 卷排序：667

文摘

A rational method to predict the absolute pKa of alkyl phosphates was established. The model satisfactorily reproduced the experimental pKa for UPD-GlcNAc. Its pKa supports its potential role as a general base in biocatalysis.