Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.

ABSTRACT: The competing reaction pathways and the corresponding free energy barriers for cocaine hydrolysis catalyzed by an anti-cocaine catalytic antibody, mAb15A10, were studied by using a novel computational strategy based on the binding free energy calculations on the antibody binding with cocaine and transition states. The calculated binding free energies were used to evaluate the free energy barrier shift from the cocaine hydrolysis in water to the antibody-catalyzed cocaine hydrolysis for each reaction pathway. The free energy barriers for the antibody-catalyzed cocaine hydrolysis were predicted to be the corresponding free energy barriers for the cocaine hydrolysis in water plus the calculated free energy barrier shifts. The calculated free energy barrier shift of -6.87 kcal/mol from the dom

SUBMITTER: Pan Y 

PROVIDER: S-EPMC2878667 | biostudies-literature | 2008 Apr

REPOSITORIES: biostudies-literature