Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
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 enzy...
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Autores principales: | , , , |
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Formato: | JOUR |
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Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00027863_v127_n19_p6940_Crespo |
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Sumario: | 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. Copyright © 2005 American Chemical Society. |
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