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: | Crespo, A., Martí, M.A., Estrin, D.A., Roitberg, A.E. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00027863_v127_n19_p6940_Crespo |
| Aporte de: |
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