RESUMEN

In this study, the interaction of 5-fluorouracil (5FU) drug with adenine (A), guanine(G), cytosine(C), uracil (U), and thymine (T) nucleobases of DNA and RNA are surveyed at the ωB97XD/LANL2DZ, M06-2X/6-31G (d, p), MPW1PWQ1/6-31G(d, p), PBEPBE/6-31(d, p) and ωB97XD/6-31G(d, p) levels of density functional theory (DFT). The considered complexes of 5FU drug with nucleobases are optimized at the above level of theories. Max Force and RMS of optimization criteria are 0.00035 (Ha), and 0.0003 respectively. From optimized structures, the adsorption energy, thermodynamic parameters in gas and solvent media, quantum theory atom in molecule (QTAIM), electron localized function (ELF), and reduced density gradient (RDG) are calculated at ωB97XD/LANL2DZ and M06-2X/6-31G (d, p) level of DFT theory. The QTAIM, ELF, and RDG results confirm that the nature of bonding between 5FU drug with A, C, G, U, and T nucleobases is electrostatic or hydrogen bond type. The adsorption and thermodynamic energy results demonstrate that the interaction of the 5FU drug with C and G nucleobases is stronger than other nucleobases. The results of this study can be suggested the mechanism of interaction of the 5FU drug with nucleobases of DNA and RNA.Communicated by Ramaswamy H. Sarma.

Asunto(s)

Antineoplásicos , Fluorouracilo , Fluorouracilo/química , Teoría Funcional de la Densidad , ADN/química , ARN/química , Teoría Cuántica

RESUMEN

The realization of effective Hamiltonians featuring many-body interactions beyond pairwise coupling would enable the quantum simulation of central models underpinning topological physics and quantum computation. We overcome crucial limitations of perturbative Floquet engineering and discuss the highly accurate realization of a purely three-body Hamiltonian in superconducting circuits and molecular nanomagnets.

RESUMEN

Networks of nonlinear resonators offer intriguing perspectives as quantum simulators for nonequilibrium many-body phases of driven-dissipative systems. Here, we employ photon correlation measurements to study the radiation fields emitted from a system of two superconducting resonators in a driven-dissipative regime, coupled nonlinearly by a superconducting quantum interference device, with cross-Kerr interactions dominating over on-site Kerr interactions. We apply a parametrically modulated magnetic flux to control the linear photon hopping rate between the two resonators and its ratio with the cross-Kerr rate. When increasing the hopping rate, we observe a crossover from an ordered to a delocalized state of photons. The presented coupling scheme is intrinsically robust to frequency disorder and may therefore prove useful for realizing larger-scale resonator arrays.