title: Variational Flooding Study of a SN2 Reaction.
abstract: We have studied the reaction dynamics of a prototypical organic reaction using a variationally optimized truncated bias to accelerate transitions between educt and product reactant states. The asymmetric SN2 nucleophilic substitution reaction of fluoromethane and chloromethane CH3F + Cl-⇌ CH3Cl + F-is considered, and many independent biased molecular dynamics simulations have been performed at 600, 900, and 1200 K, collecting several hundred transitions at each temperature. The transition times and relative rate constants have been obtained for both reaction directions. The activation energies extracted from an Arrhenius plot compare well with standard static calculations.
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.|Facoltá di Informatica, Instituto di Scienze Computationali, Universitá della Svizzera italiana (USI) , Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.
authors.forename: GiovanniMaria
authors.identifier: http://orcid.org/0000-0002-3511-4281
authors.initials: G
authors.lastname: Piccini
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.|Facoltá di Informatica, Instituto di Scienze Computationali, Universitá della Svizzera italiana (USI) , Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.
authors.forename: James J
authors.identifier: http://orcid.org/0000-0002-3838-6004
authors.initials: JJ
authors.lastname: McCarty
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.|Facoltá di Informatica, Instituto di Scienze Computationali, Universitá della Svizzera italiana (USI) , Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.
authors.forename: Omar
authors.initials: O
authors.lastname: Valsson
authors.affiliation: Department of Chemistry and Applied Biosciences, ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.|Facoltá di Informatica, Instituto di Scienze Computationali, Universitá della Svizzera italiana (USI) , Via Giuseppe Buffi 13, CH-6900 Lugano, Ticino, Switzerland.
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello