Listar Departament: Química Física i Analítica por título
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Computational strategies for the design of new enzymatic functions
Elsevier (2015-09-15)In this contribution, recent developments in the design of biocatalysts are reviewed with particular emphasis in the de novo strategy. Studies based on three different reactions, Kemp elimination, Diels–Alder and Retro-Aldolase, ... -
Computational Studies of Candida Antarctica Lipase B to Test Its Capability as a Starting Point to Redesing New Diels-Alderases
American Chemical Society (2016-03)The design of new biocatalysts is a target that is receiving increasing attention. One of the most popular reactions in this regard is the Diels-Alder cycloaddition due to its applications in organic synthesis and the ... -
Computational Studies Suggest Promiscuous Candida antarctica Lipase B as an Environmentally Friendly Alternative for the Production of Epoxides
American Chemical Society (2021-07-26)Environmentally friendly processes are nowadays a trending topic to get highly desired chemical compounds and, in this sense, the use of enzyme-catalyzed routes is becoming a promising alternative to traditional synthetic ... -
Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease
American Chemical Society (2017)Cysteine proteases of the papain family are involved in many diseases, making them attractive targets for developing drugs. In this paper, different catalytic mechanisms of cruzain cysteine protease have been studied on ... -
Computational study of the mechanism of a polyurethane esterase A (PueA) from Pseudomonas chlororaphis
Royal Society of Chemistry (2024)The effective management of plastic waste has become a global imperative, given our reliance on a linear model in which plastics are manufactured, used once, and then discarded. This has led to the pervasive accumulation ... -
Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi
Royal Society of Chemistry (2013)Chagas' disease is considered to be a health problem affecting millions of people in Latin America. This disease is caused by the parasite Trypanosoma cruzi. Recently dihydroorotate dehydrogenase class 1A from Trypanosoma ... -
Computational Study of the Michaelis Complex Formation and the Effect on the Reaction Mechanism of Cruzain Cysteine Protease
American Chemical Society (2018)Cruzain, a cysteine protease of the papain family, is essential in the development of the protozoan Trypanosoma cruzi, the etiologic agent of Chagas disease, making it an attractive target for developing new drugs. The ... -
Computational Study of the Phosphoryl Donor Activity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate
Wiley (2017-10)Adenosine triphosphate (ATP) is the main biological phosphoryl donor required in many enzymes including dihydroxyacetone kinases (DHAKs) that convert dihydroxyacetone (Dha) into dihydroxyacetone phosphate (Dha-P), a key ... -
Computational study on hydrolysis of Cefotaxime in gas phase and in aqueous solution
Wiley-Blackwell (2012)We are presenting a theoretical study of the hydrolysis of a β-lactam antibiotic in gas phase and in aqueous solution by means of hybrid quantum mechanics/molecular mechanics potentials. After exploring the potential energy ... -
Configuration interaction approach to Fermi liquid-Wigner crystal mixed phases in semiconductor nanodumbbells
American Institute of Physics (AIP) (2012)Full configuration interaction calculations demonstrate the existence of mixed correlation phases in truly three-dimensional elongated nanocrystals subject to inhomogeneous spatial confining potentials. In such phases, the ... -
Connecting morphology and photoluminescence emissions in β-Ag2MoO4 microcrystals
Elsevier (2021-10-23)This work elucidates the morphology-photoluminescence (PL) emission relationships, based on experimental and calculated results, on β-Ag2MoO4 samples synthesized by microwave-assisted hydrothermal method. It was shown that ... -
Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations
Elsevier (2018-12-15)The present join experimental and theoretical work provides in-depth understanding on the relationship among structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo microcrystals. We prepared ... -
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
Elsevier (2020-04-15)The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. Therefore, identifying the corresponding electronic structures associated with the surface redox ... -
Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles
American Chemical Society (2019-04)A complementary combination of long-time atomistic molecular dynamics simulations and real-time transmission electron microscopy (TEM) images has been utilized for unraveling, at an atomic resolution, the nature of the ... -
Convergence of Theory and Experiment on the Role of Preorganization, Quantum Tunneling, and Enzyme Motions into Flavoenzyme-Catalyzed Hydride Transfer
American Chemical Society (2017)Hydride transfer is one of the most common reactions catalyzed by enzymatic systems, and it has become an object of study because of possible significant quantum tunneling effects. In the present work, we provide a combination ... -
Correlation between structural and electronic order-disorder effects and optical properties in ZnO nanocrystals
Royal Society of Chemistry (2014-10)The correlation between structural and electronic order–disorder effects in understanding the optical properties of flower-like ZnO nanocrystals synthesized by the microwave-assisted hydrothermal method at low temperatures ... -
Correlation in narrow nanorods: a variational potential–configuration interaction scheme
Institute of Physics (2009)Abstract. Full configuration interaction calculations of two electrons in narrow semiconductor nanorods are carried out employing different orbital basis sets. It is shown that the usual configurations built from ... -
Coulomb interaction signatures in self-assembled lateral quantum dot molecules
American Physical Society (2013)We use photoluminescence spectroscopy to investigate the ground state of single self-assembled InGaAs lateral quantum dot molecules. We apply a voltage along the growth direction that allows us to control the total ... -
Countercurrent chromatography: People and applications
Elsevier (2009)The scientific literature was scanned for the published research articles dealing with countercurrent chromatography (CCC) over the time period 1980-May 2008. The search returned 1638 articles that were analyzed focussing ...