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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Bibliographic Details
Main Authors: Yang, Yang, Yu, Haibo, York, Darrin, Elstner, Marcus, Cui, Qiang
Format: Artigo
Language:Inglês
Published: 2008
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Article
Online Access: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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