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QM and QM/MD simulations of the Vinca alkaloids docked to tubulin

✍ Scribed by Evan B. Kelly; Jack A. Tuszynski; M. Klobukowski

Book ID
113723383
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
602 KB
Volume
30
Category
Article
ISSN
1093-3263

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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