Ab initio reconstruction of metabolic pathways

Ab initio reconstruction of metabolic pathways

We propose a new formulation for the problem of ab initio metabolic pathway reconstruction. Given a set of biochemical reactions together with their substrates and products, we consider the reactions as transfers of atoms between the chemical compounds and we look for successions of reactions transferring a maximal (or preset) number of atoms between a given source and sink compound. We state t...

Ab initio study on deactivation pathways of excited 9H-guanine.

The complete active space with second-order perturbation theory/complete active space self-consistent-field method was used to explore the nonradiative decay mechanism for excited 9H-guanine. On the 1pipi* (1L(a)) surface we determined a conical intersection (CI), labeled (S0pipi*)(CI), between the 1pipi* (1L(a)) excited state and the ground state, and a minimum, labeled (pipi*)min. For the 1pi...

Acidic sugar degradation pathways: an ab initio molecular dynamics study.

Ab initio molecular dynamics (MD) simulations were employed to elucidate xylose and glucose degradation pathways. In the case of xylose, a 2,5-anhydride intermediate was observed leading to the formation of furfural through elimination of water. This pathway agrees with one of the mechanisms proposed in the literature in that no open chain intermediates were found. In the case of glucose, a ser...

Au/TiO2(110) Interfacial Reconstruction Stability from ab Initio

Bulk metallic Au is chemically inert and catalytically inactive as a consequence of combination of valence d orbitals and diffused valence s and p orbitals. Recently, Au nanoparticles have been found to be catalytically active when supported on metal oxides such as TiO2, SiO2, Fe2O3, Co3O4, NiO, Al2O3, MgO, etc. 1 6 For example, Au nanoparticles supported on a TiO2(110) surface demonstrate cata...

Reconstruction ab initio de voies métaboliques - Formalisation et approches combinatoires