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Medium Effects on the Decarboxylation of a Biotin Model in Pure and Mixed Solvents from QM/MM Simulations

✍ Scribed by Acevedo, Orlando; Jorgensen, William L.


Book ID
126259744
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
338 KB
Volume
71
Category
Article
ISSN
0022-3263

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## Abstract During the past years, the use of combined quantum–classical, QM/MM, methods for the study of complex biomolecular processes, such as enzymatic reactions and photocycles, has increased considerably. The quality of the results obtained from QM/MM calculations is largely dependent on five