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Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis

✍ Scribed by Gregor Mlinsek; Marko Oblak; Milan Hodoscek; Tom Solmajer


Book ID
106239733
Publisher
Springer-Verlag
Year
2006
Tongue
English
Weight
252 KB
Volume
13
Category
Article
ISSN
1610-2940

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We present free energy calculations using molecular dynamics on different substrates of alpha-lytic protease in the gas phase, in solution, while forming a noncovalent Michaelis complex with the enzyme, and in a tetrahedral structure representing a transition state/intermediate for acylation by the