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Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization

Phosphate chemistry is involved in many key biological processes yet the underlying mechanism often remains unclear. For theoretical analysis to effectively complement experimental mechanistic analysis, it is essential to develop computational methods that can capture the complexity of the underlyin...

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書目詳細資料
Main Authors: Yang, Yang, Yu, Haibo, York, Darrin, Elstner, Marcus, Cui, Qiang
格式: Artigo
語言:Inglês
出版: 2008
主題:
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC2665970/
https://ncbi.nlm.nih.gov/pubmed/19352441
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800330d
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