Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Manuela Merchán"'
Publikováno v:
The Journal of Physical Chemistry B. 118:2932-2939
Hydroxyl radical ((•)OH) is produced in biological systems by external or endogenous agents. It can damage DNA/RNA by attacking pyrimidine nucleobases through the addition to the C5═C6 double bond. The adduct resulting from the attachment at the
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
Autor:
João Paulo Gobbo, Luis Serrano-Andrés, Daniel Roca-Sanjuán, Vicenta Sauri, Antonio Carlos Borin, Manuela Merchán
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
In this contribution, the multiconfigurational second-order perturbation theory method based on a complete active space reference wave function (CASSCF/CASPT2) is applied to study all possible single and double proton/hydrogen transfers between the n
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, 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
Publikováno v:
Journal of the American Chemical Society. 131:4368-4377
Energies and structures of different arrangements of the stacked adenine homodimer have been computed at the ab initio CASPT2 level of theory in isolation and in an aqueous environment. Adenine dimers are shown to form excimer singlet states with dif
Publikováno v:
The Journal of Physical Chemistry B. 112:14002-14010
The mechanism of the [2 + 2] cycloaddition photoreaction of psoralen and a DNA nucleobase, thymine, cornerstone of the furocoumarin-based PUVA (psoralen + UVA radiation) phototherapy, has been studied by the quantum-chemical multiconfigurational CASP
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:
The Journal of Physical Chemistry B. 111:11880-11883
The population of the lowest triplet state of thymine after near-UV irradiation has been established, on the basis of CASPT2//CASSCF quantum chemical calculations, to take place via three distinct intersystem crossing mechanisms from the initially po
Publikováno v:
The Journal of Physical Chemistry A. 110:13584-13590
The electronic singlet-singlet and singlet-triplet electronic transitions of the isoalloxazine ring of the flavin core are studied using second-order perturbation theory within the framework of the CASPT2//CASSCF protocol. The main features of the ab