title: Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes.
abstract: The combined Electron Localization Funtion (ELF)/ Noncovalent Interaction (NCI) topological analysis (Gillet et al. J. Chem. Theory Comput.2012, 8, 3993) has been extended to enzymatic reaction paths. We applied ELF/NCI to the reactions of DNA polymerase λ and the ε subunit of DNA polymerase III. ELF/NCI is shown to provide insights on the interactions during the evolution of enzymatic reactions including predicting the location of TS from structures located earlier along the reaction coordinate, differential metal coordination, and on barrier differences with two different cations.
authors.affiliation: Department of Chemistry, Wayne State University, 5101 Cass Ave., Detroit, Michigan 48202, United States.
authors.forename: Dong
authors.initials: D
authors.lastname: Fang
authors.affiliation: UPMC Univ Paris 06, UMR 7616 Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005, Paris, France.|CNRS, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005, Paris, France.
authors.forename: Robin
authors.initials: R
authors.lastname: Chaudret
authors.affiliation: UPMC Univ Paris 06, UMR 7616 Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005, Paris, France.|CNRS, UMR 7616, Laboratoire de Chimie Théorique, Case Courrier 137, 4 Place Jussieu, F-75005, Paris, France.
authors.forename: Jean-Philip
authors.initials: JP
authors.lastname: Piquemal
authors.affiliation: Department of Chemistry, Wayne State University, 5101 Cass Ave., Detroit, Michigan 48202, United States.
authors.forename: G Andrés
authors.initials: GA
authors.lastname: Cisneros