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    • openAccess   The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism 

      Świderek, Katarzyna; Kohen, Amnon; Moliner, Vicent Royal Society of Chemistry (2015)
      The hydride transfer from C6 of tetrahydrofolate to the reaction's exocyclic methylene–dUMP intermediate is the rate limiting step in thymidylate synthase (TSase) catalysis. This step has been studied by means of QM/MM ...

    • openAccess   The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals 

      Byzynski, Gabriela; Melo, Camila; Volanti, Diogo P.; Ferrer, Mateus M.; Gouveia, Amanda; Ribeiro, Caue; Andres, Juan; Longo, Elson Elsevier (2017)
      Photocatalytic materials can perform oxidative and reductive reactions over their surfaces when excited with light. Intrinsic characteristics of the material such as superficial area, morphological structure, and crystalline ...

    • openAccess   The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate! 

      Dulio, Valeria; Koschorreck, Jan; van Bavel, Bert; Van den Brink, Paul J.; Hollender, Juliane; Munthe, John; Schlabach, Martin; Aalizadeh, Reza; Ågerstrand, Marlene; Ahrens, Lutz; Allan, Ian; Alygizakis, Nikiforos; Barceló, Damià; Bohlin-Nizzetto, Pernilla; Boutroup, Susanne; Brack, Werner; Bressy, Adèle; Christensen, Jan H; Cirka, Lubos; Covaci, Adrian; Derksen, Anja; Deviller, Geneviève; Dingemans, Milou M. I.; Engwall, Magnus; Fatta-Kassinos, Despo; Gago-Ferrero, Pablo; Hernandez, Felix; Herzke, Dorte; Hilscherova, Klara; Hollert, Henner; Junghans, Marion; Kasprzyk-Hordern, Barbara; Keiter, Steffen; Kools, Stefan; Kruve-Viil, Anneli; Lambropoulou, Dimitra; Lamoree, Marja; Leonards, Pim; Lopez, Benjamin; López de Alda, Miren; Lundy, Lian; Makovinska, Jarmila; Marigómez, Ionan; Martin, Jonathan; McHugh, Brendan; Miège, Cécile; O'Toole, Simon; Perkola, Noora; Polesello, Stefano; Posthuma, Leo; Rostkowski, Pawel; Ruedel, Heinz; Samanipour, Saer; Schulze, Tobias; Schymanski, Emma; Sengl, Manfred; Tarabek, Peter; Rodriguez-Mozaz, Sara; Ten Hulscher, Dorien; Thomaidis, Nikolaos; Togola, Anne; Valsecchi, Sara; van Leeuwen, Stefan; von der Ohe, Peter Carsten; Vrana, Branislav; Slobodnik, Jaroslav Springer (2020-06-20)
      The Partnership for Chemicals Risk Assessment (PARC) is currently under development as a joint research and innovation programme to strengthen the scientific basis for chemical risk assessment in the EU. The plan is to ...

    • openAccess   The Relationship between Photoluminescence Emissions and Photocatalytic Activity of CeO2 Nanocrystals 

      Piccoli Moreno, Henrique; Domingues, G.L.; Assis, Marcelo de; Ortega, Pedro; Mastelaro, Valmor Roberto; Arjona Ramírez, Miguel; Simões, Alexandre American Chemical Society (2023-03-02)
      In this work, we focus on understanding the morphology and photocatalytic properties of CeO2 nanocrystals (NCs) synthesized via a microwave-assisted solvothermal method using acetone and ethanol as solvents. Wulff constructions ...

    • openAccess   The role of counter-ions in crystal morphology, surface structure and photocatalytic activity of ZnO crystals grown onto a substrate 

      Catto, Ariadne C.; Ferrer, Mateus M.; Lopes, Osmando; Mastelaro, Valmor Roberto; Andres, Juan; Da Silva, Luis F.; Longo, Elson; Avansi, Waldir Elsevier (2020-11-01)
      In this contribution, we present an experimental and theoretical investigation of the role of counter-ions in the crystal morphology, surface structure, and photocatalytic activity of hierarchical ZnO nanostructures. The ...

    • closedAccess   The Role of Solvent on the Mechanism of Proton Transfer to Hydride Complexes: The Case of the [W3PdS4H3(dmpe)3(CO)]+ Cubane Cluster 

      Algarra, Andrés G.; García Basallote, Manuel; Feliz Rodríguez, Marta; Fernández-Trujillo, M. Jesús; Llusar, Rosa; Safont Villarreal, Vicent Sixte Wiley-VCH (2010)
      The kinetics of reaction of the [W3PdS4H3(dmpe)3(CO)]+ hydride cluster (1+) with HCl has been measured in dichloromethane, and a second-order dependence with respect to the acid is found for the initial step. In the presence ...

    • openAccess   The role of streptavidin and its variants in catalysis by biotinylated secondary amines 

      Nödling, Alexander; Santi, Nicolò; Castillo, Raquel; Lipka-Lloyd, Magdalena; Jin, Yi; Morrill, Louis; Świderek, Katarzyna; Moliner, Vicent; Luk, Louis Yu Pan Royal Society of Chemistry (2021-11-15)
      Here, we combine the use of host screening, protein crystallography and QM/MM molecular dynamics simulations to investigate how the protein structure affects iminium catalysis by biotinylated secondary amines in a model ...

    • closedAccess   The vomeronasal cortex – afferent and efferent projections of the posteromedial cortical nucleus of the amygdala in mice 

      Gutiérrez Castellanos, Nicolás; Pardo-Bellver, Cecília; Martinez-Garcia, Fernando; Lanuza, Enrique Wiley Online Library (2014)
      Most mammals possess a vomeronasal system that detects predominantly chemical signals of biological relevance. Vomeronasal information is relayed to the accessory olfactory bulb (AOB), whose unique cortical target is the ...

    • closedAccess   Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties 

      Silva, Gabriela S.; Gracia, Lourdes; Fabbro, Maria T.; Serejo Dos Santos, Luis P.; Beltrán Mir, Héctor; Cordoncillo, Eloisa; Longo, Elson; Andres, Juan American Chemical Society (2016)
      Ag2CrO4 microcrystals were synthesized by means of the coprecipitation method without the use of a surfactant under three different conditions. On the basis of the theoretical and experimental results, we describe the ...

    • closedAccess   Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4 

      Ribeiro, Renan; de Lazaro, Sergio Ricardo; Gracia, Lourdes; Longo, Elson; Andres, Juan Elsevier (2017-11)
      Precisely controlling the different aspects of the morphology and magnetic properties of metal oxides are fundamental to materials design. A theoretical approach, based on the Wulff construction and magnetization density ...

    • closedAccess   Theoretical calculations on aseries of dinuclear vanadium and niobium clusters 

      Safont Villarreal, Vicent Sixte; Hernández Molina, Rita; Gili, Pedro; Sokolov, Maxim Elsevier (2011)
      Electronic structures of chalcogenide-bridged binuclear clusters of vanadium and niobium with the {M2(μ-Q2)2}4+, {M2(μ-Q)2}4+ and {M2(μ-Q)(μ-Q)2}4+ cores (Q = S, Se, Te) have been studied by density functional theory ...

    • closedAccess   Theoretical Estimation of Redox Potential of Biological Quinone Cofactors 

      Gillet, Natacha; Lévy, Bernard; Moliner, Vicent; DEMACHY, ISABELLE; de la LANDE, Aurélien Wiley (2017-05)
      Redox potentials are essential to understand biological cofactor reactivity and to predict their behavior in biological media. Experimental determination of redox potential in biological system is often difficult due to ...

    • closedAccess   Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways 

      de la LANDE, Aurélien; Parisel, Olivier; Gérard, Hélène; Moliner, Vicent; Reinaud, Olivia Wiley (2008-07)
      Singlet and triplet H-transfer reaction paths from CH and NH bonds were examined by means of DFT and spin-flip TD-DFT computations on the [(trenMe1)CuO2]+ adduct. The singlet energy surfaces allow its evolution towards ...

    • closedAccess   Theoretical Investigation of the Hydrogenation of (TiO2)N Clusters (N = 1–10) 

      Syzgantseva, Olga A.; González Navarrete, Patricio; Calatayud Antonino, Mónica; Bromley, Stefan; Minot, Christian ACS (2011-07)
      We present density functional calculations of H2 adsorption on small-sized titania clusters for (TiO2)N, N = 1–10. Initial hydrogen atoms easily bind with adsorption energies larger than 10 kcal/mol only to terminal oxygen ...

    • closedAccess   Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase 

      López Canut, Violeta; Martí Forés, Sergio; Bertrán, Juan; Moliner, Vicent; Tuñón, Iñaki American Chemical Society (2009)
      The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d ...

    • closedAccess   Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects 

      López Canut, Violeta; Ruiz-Pernía, José Javier; Tuñón, Iñaki; Ferrer Castillo, Silvia; Moliner, Vicent American Chemical Society (2009)
      We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The ...

    • closedAccess   Theoretical QM/MM studies of enzymatic pericyclic reactions 

      Martí Forés, Sergio; Andres, Juan; Moliner, Vicent; Silla, Estanislao; Tuñón, Iñaki; Bertrán, Juan International Association of Scientists in the Interdisciplinary Areas (2010-03)
      The chorismate to prephenate enzyme catalyzed reaction has been used in this review as the conduit to show different theoretical approaches that have been used over the years in our laboratory to explain its molecular ...

    • openAccess   Theoretical site-directed mutagenesis. The Asp168Ala mutant of L-Lactate Dehydrogenase 

      Moliner, Vicent; Ferrer Castillo, Silvia; Silla, Estanislao; Tuñón, Iñaki; Williams, Ian H. Royal Society (Gran Bretanya) (2008)
      The reduction of pyruvate to lactate catalyzed by the L-Lactate dehydrogenase has been studied in this paper by means of hybrid Quantum Mechanical / Molecular Mechanical simulations. A very flexible molecular model ...

    • openAccess   Theoretical studies of energetics and binding isotope effects of binding a triazole-based inhibitor to HIV-1 reverse transcriptase 

      Krzemińska, Agnieszka; Świderek, Katarzyna; Paneth, Piotr Royal Society of Chemistry (2016)
      Understanding of protein-ligand interactions is crucial for rational drug design. Binding isotope effects, BIEs, can provide intimate details of specific interactions between individual atoms of an inhibitor and the binding ...

    • closedAccess   Theoretical studies of HIV-1 reverse transcriptase inhibition 

      Świderek, Katarzyna; Martí Forés, Sergio; Moliner, Vicent Royal Society of Chemistry (2012)
      Computational methods for accurately calculating the binding affinity of a ligand for a protein play a pivotal role in rational drug design. We herein present a theoretical study of the binding of five different ligands ...