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Extraction of crystal-field parameters for lanthanide ions from quantum-chemical calculations

✍ Scribed by Hu, Liusen; Reid, Michael F; Duan, Chang-Kui; Xia, Shangda; Yin, Min

Book ID
118132202
Publisher
Institute of Physics
Year
2011
Tongue
English
Weight
223 KB
Volume
23
Category
Article
ISSN
0953-8984

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## Abstract The heme protein, cytochrome P450, is an oxidoreductase that plays an important role in drug metabolism. To model P450s using molecular mechanics methods and classical molecular dynamics simulations, force field parameters and atomic charges are required. Because these parameters are ge