Theoretical Chemistry

Findings in Theoretical Chemistry Reported from University of Kent

Published in Drug Week, September 16th, 2011

2011 SEP 16 -- "Nilotinib is a novel anticancer drug, which specifically binds to the Abl kinase and blocks its signaling activity. In order to model the nilotinib/protein interactions, we have developed a molecular mechanics force field for nilotinib, consistent with the CHARMM force field for proteins and nucleic acids," scientists in Kent, United Kingdom report.

"Atomic charges were derived by utilizing a supermolecule ab initio approach. We considered the ab initio energies and geometries of a probe water molecule that interacts with nilotinib fragments at six different positions. We investigated both neutral and protonated states of nilotinib. The...

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Source: Drug Week (2011-09-16)

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