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Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase |
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| Authors: | Crespo Alejandro Martí Marcelo A Estrin Darío A Roitberg Adrian E |
| Institution: | Departamento de Química Inorgánica, Analítica y Química-Física and INQUIMAE-CONICET, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria - Pab II, C1428EHA, Buenos Aires, Argentina. |
| Abstract: | A novel technique for computing free energy profiles in enzymatic reactions using the multiple steering molecular dynamics approach in the context of an efficient QM-MM density functional scheme is presented. The conversion reaction of chorismate to prephenate catalyzed by the Bacillus subtilis enzyme chorismate mutase has been chosen as an illustrative example. |
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