Zobrazeno 11 - 20
of 199
pro vyhledávání: '"Manuela Merchán"'
Publikováno v:
The Journal of chemical physics. 143(21)
Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventua
Autor:
Luis Serrano-Andrés, Israel González-Ramírez, Remedios González-Luque, Manuela Merchán, Teresa Climent
Publikováno v:
Journal of chemical theory and computation. 6(7)
The present study provides new insight into the intrinsic mechanisms for the population of the triplet manifold in DNA nucleobases by determining, at the multiconfigurational CASSCF/CASPT2 level, the singlet-triplet states crossing regions and the ma
Autor:
Luis Serrano-Andrés, Israel González-Ramírez, Daniel Roca-Sanjuán, Manuela Merchán, Mercedes Rubio, Javier Segarra-Martí
Publikováno v:
Journal of chemical theory and computation. 8(8)
The dissociative electron-attachment (DEA) phenomena at the N1-H and N3-H bonds observed experimentally at low energies (
Publikováno v:
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Universidade de São Paulo (USP)
instacron:USP
The photophysics and deactivation pathways of the noncanonical 5-azacytosine nucleobase were studied using the CASPT2//CASSCF protocol. One of the most significant differences with respect to the parent molecule cytosine is the presence of a dark (1)
Publikováno v:
Journal of Chemical Theory and Computation. 7:4088-4096
Indole is a chromophore present in many different molecules of biological interest, such as the essential amino acid tryptophan and the neurotransmitter serotonin. On the basis of CASPT2//CASSCF quantum chemical calculations, the photophysical proper
Autor:
Luis Serrano-Andrés, Teresa Climent, Manuela Merchán, Juan José Serrano-Pérez, Daniel Roca-Sanjuán, Israel González-Ramírez
Publikováno v:
Theoretical Chemistry Accounts. 128:705-711
The UV photoreactivity of different pyrimidine DNA/RNA nucleobases along the singlet manifold leading to the formation of cyclobutane pyrimidine dimers has been studied by using the CASPT2 level of theory. The initially irradiated singlet state promo
Autor:
Luis Serrano-Andrés, Remedios González-Luque, Israel González-Ramírez, Manuela Merchán, Teresa Climent
Publikováno v:
The Journal of Physical Chemistry Letters. 1:2072-2076
The photoinduced formation of cyclobutane pyrimidine dimers in the triplet excited state of the DNA/RNA pyrimidine nucleobases pairs has been studied at the CASPT2 level of theory. A stepwise mechanism through the triplet state of the homodimer is pr
Autor:
Gloria Olaso-Gonzalez, Daniel Roca-Sanjuán, Manuela Merchán, Luis Serrano-Andrés, Pedro B. Coto
Publikováno v:
Theoretical Chemistry Accounts. 126:177-183
A theoretical multiconfigurational second-order perturbation method, CASPT2, has been employed to determine the binding energies and electronic couplings for all pairs of stacked canonical nucleobases in the standard conformation of the B-DNA. The ex
Autor:
Teresa Climent, Luis Serrano-Andrés, Manuela Merchán, Remedios González-Luque, Israel González-Ramírez, Juan José Serrano-Pérez
Publikováno v:
Pure and Applied Chemistry. 81:1695-1705
Quantum chemical studies using the accurate CASPT2//CASSCF procedure show that π-stacked interactions in biochromophores such as pyrimidine (Pyr) DNA/RNA nucleobases pairs yield excimer-like situations which behave as precursors of processes like ch
Publikováno v:
Chemical Physics. 360:85-96
The ability of furocoumarins to participate in the PUVA (Psoralen + UV-A) therapy against skin disorders and some types of cancer, is analyzed on quantum chemical grounds. The efficiency of the process relies on its capability to populate its lowest