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...
Guardado en:
Autores principales: | Crespo, Alejandro, Martí, Marcelo Adrián, Estrin, Dario Ariel |
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Publicado: |
2005
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Materias: | |
Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00027863_v127_n19_p6940_Crespo http://hdl.handle.net/20.500.12110/paper_00027863_v127_n19_p6940_Crespo |
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