Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Manuela Merchán"'
Autor:
Antonio Carlos Borin, Juan José Serrano-Pérez, Daniel Roca-Sanjuán, Pedro B. Coto, Vicenta Sauri, Luis Serrano-Andrés, João Paulo Gobbo, Manuela Merchán, Roland Lindh, Marcus Lundberg
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
Proton/hydrogen-transfer processes have been broadly studied in the past 50 years to explain the photostability and the spontaneous tautomerism in the DNA base pairs. In the present study, the CASSCF/CASPT2 methodology is used to map the two-dimensio
Publikováno v:
Theoretical Chemistry Accounts. 135
Understanding the complex events that take place in nucleic acids upon UV light exposure constitutes a key step in the comprehension of life evolution, as well as in the determination of the mechanisms that can originate genetic mutations and lead to
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, 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:
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
Autor:
Manuela Merchán, Luis Serrano-Andrés
Publikováno v:
Journal of Photochemistry and Photobiology C: Photochemistry Reviews. 10:21-32
In order to prevent the damaging effects of sun radiation in the genetic material, its constituent chromophores, the five natural DNA/RNA nucleobases cytosine, thymine, uracil, adenine, and guanine, should be able to efficiently dissipate absorbed ra
Autor:
Luis Serrano-Andrés, Israel González-Ramírez, Gloria Olaso-Gonzalez, Manuela Merchán, Daniel Roca-Sanjuán
Publikováno v:
Journal of the American Chemical Society. 130:10768-10779
Based on CASPT2 results, the present contribution establishes for the first time that cytosine photodimer formation (CC) is mediated along the triplet and singlet manifold by a singlet-triplet crossing, (T1/S0)X, and by a conical intersection, (S1/S0
Publikováno v:
Chemical Physics. 349:188-196
Charge transport in DNA strands has been studied by characterizing on theoretical grounds the lowest doublet states of the oxidized cytosine homodimer (CC + ) and adenine–cytosine heterodimer (CA + ) along the intermolecular separation of the monom
Publikováno v:
Topics in current chemistry. 355
The main intrinsic photochemical events in nucleobases can be described on theoretical grounds within the realm of non-adiabatic computational photochemistry. From a static standpoint, the photochemical reaction path approach (PRPA), through the comp