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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...

पूर्ण विवरण

में बचाया:
ग्रंथसूची विवरण
मुख्य लेखकों: Yang, Yang, Yu, Haibo, York, Darrin, Elstner, Marcus, Cui, Qiang
स्वरूप: Artigo
भाषा:Inglês
प्रकाशित: 2008
विषय:
ऑनलाइन पहुंच: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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