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Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues

Quantum chemical calculations of metal clusters in proteins for redox studies require both computational feasibility as well as accuracies of at least ∼50 mV for redox energies but only ∼0.05 Å for bond lengths. Thus, optimization of spin-unrestricted density functional theory (DFT) methods, especia...

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書誌詳細
主要な著者: Niu, Shuqiang, Nichols, Jeffrey A., Ichiye, Toshiko
フォーマット: Artigo
言語:Inglês
出版事項: 2009
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC2701694/
https://ncbi.nlm.nih.gov/pubmed/20161267
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct800357c
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