Search results for "Potential energy surface"
showing 2 items of 82 documents
Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in …
2003
We report a theoretical study on the conformational equilibrium of chorismate that precedes its rearrangement to prephenate, an important enzyme-catalyzed reaction. In first place we show that the usual classification of chorismate conformers based on the relative position of the hydroxyl and ether bridge, pseudo-diaxial and pseudo-diequatorial, is not the only relevant factor from the point of view of the a posteriori rearrangement. Here we also analyse another complementary geometrical classification based on the interatomic distance between the carbon atoms to be bounded. Using the umbrella sampling approach and this distance as distinguished internal reaction coordinate, the gas phase A…
Saddle index properties, singular topology, and its relation to thermodynamic singularities for aϕ4mean-field model
2004
We investigate the potential energy surface of a ${\ensuremath{\phi}}^{4}$ model with infinite range interactions. All stationary points can be uniquely characterized by three real numbers ${\ensuremath{\alpha}}_{+},{\ensuremath{\alpha}}_{0},{\ensuremath{\alpha}}_{\ensuremath{-}}$ with ${\ensuremath{\alpha}}_{+}+{\ensuremath{\alpha}}_{0}+{\ensuremath{\alpha}}_{\ensuremath{-}}=1$, provided that the interaction strength $\ensuremath{\mu}$ is smaller than a critical value. The saddle index ${n}_{s}$ is equal to ${\ensuremath{\alpha}}_{0}$ and its distribution function has a maximum at ${n}_{s}^{\mathrm{max}}=1∕3$. The density $p(e)$ of stationary points with energy per particle $e$, as well as…