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Assessment of a mechanism for reactive inhibition of carboxypeptidase A with QM/MM methods

✍ Scribed by Lily Phoon; Neil A. Burton

Book ID
108181059
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
262 KB
Volume
24
Category
Article
ISSN
1093-3263

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✍ MarοΏ½chal, Jean-Didier; Barea, Guada; Maseras, Feliu; LledοΏ½s, AgustοΏ½; Mouawad, Li πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 439 KB

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