Listar por autoría "81994597-fbe3-424d-9d9c-4dcfe78f6197"
Mostrando ítems 21-25 de 25
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Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
Coto, Pedro B.; Martí Forés, Sergio; Oliva, Mónica; Olivucci, Massimo; Merchán, Manuela; Andres, Juan American Chemical Society (2008)We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab ... -
Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration
Gutiérrez-Blanco, María; Algarra, Andrés G.; Guillamón, Eva; Fernández-Trujillo, M. Jesús; Oliva, Mónica; García Basallote, Manuel; Llusar, Rosa; Safont Villarreal, Vicent Sixte American Chemical Society (2024-01-04)Semihydrogenation of internal alkynes catalyzed by the air-stable imidazolyl amino [Mo3S4Cl3(ImNH2)3]+ cluster selectively affords the (Z)-alkene under soft conditions in excellent yields. Experimental results suggest a ... -
Temperature dependence of dynamic, tunnelling and kinetic isotope effects in formate dehydrogenase
Roca, Maite; Ruiz-Pernía, José Javier; Castillo, Raquel; Oliva, Mónica; Moliner, Vicent Royal Society of Chemistry (2018)The origin of the catalytic power of enzymes has been a question of debate for a long time. In this regard, the possible contribution of protein dynamics in enzymatic catalysis has become one of the most controversial ... -
Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products
Moles Tena, Pamela; Safont Villarreal, Vicent Sixte; Oliva, Mónica ACS (2010-12)By using 6,7,8-trioxabicyclo[3.2.2]nonane as the artemisinin model and dihydrated Fe(OH)2 as the heme model, we report a theoretical study of the late steps of the artemisinin decomposition process. The study offers two ... -
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
Contreras, Renato; Galván, M.; Oliva, Mónica; Safont Villarreal, Vicent Sixte; Andres, Juan; Guerra, D.; Aizman, A. Elsevier (2008)For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate <sup>3</sup>HOONO<sup>*</sup> was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as ...