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Theoretical studies of RNA catalysis: Hybrid QM/MM methods and their comparison with MD and QM

✍ Scribed by Pavel Banáš; Petr Jurečka; Nils G. Walter; Jiří Šponer; Michal Otyepka

Book ID
116987057
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
530 KB
Volume
49
Category
Article
ISSN
1046-2023

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The quality of the results obtained in calculations with the hybrid QM/MM method IMOMM on systems where the heme group is partitioned in QM and MM regions is evaluated through the performance of calculations on the 4-coordinate [Fe(P)] (P = porphyrin), the 5-coordinate [Fe(P)(1 -(Me)Im)] (Im = imida