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Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study

In studying the properties of metalloproteins using ab initio quantum mechanical methods, one has to focus on the calculations on the active site. The bulk protein and solvent environment is often neglected, or is treated as a continuum dielectric medium with a certain dielectric constant. The size...

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Bibliografiske detaljer
Main Authors: Han, Wen-Ge, Noodleman, Louis
Format: Artigo
Sprog:Inglês
Udgivet: 2010
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2863024/
https://ncbi.nlm.nih.gov/pubmed/20445806
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00214-009-0566-4
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