title: Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase.
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.
authors.affiliation: 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.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Crespo
authors.forename: Marcelo A
authors.initials: MA
authors.lastname: Martí
authors.forename: Darío A
authors.initials: DA
authors.lastname: Estrin
authors.forename: Adrian E
authors.initials: AE
authors.lastname: Roitberg
mesh_terms: D002826:Chorismate Mutase / Q000737:chemistry* / Q000378:metabolism; D002827:Chorismic Acid / Q000737:chemistry / Q000378:metabolism; D003509:Cyclohexanecarboxylic Acids / Q000737:chemistry / Q000378:metabolism; D053138:Cyclohexenes; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D003509:Cyclohexanecarboxylic Acids; D053138:Cyclohexenes; D002826:Chorismate Mutase; D002827:Chorismic Acid; C005550:prephenic acid