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Results: 96

Javier López-Andarias, Sara H. Mejías, Tsuneaki Sakurai, Wakana Matsuda, Shu Seki, Ferran Feixas, Sílvia Osuna, Carmen Atienza, Nazario Martín, Aitziber L. Cortajarena
Toward Bioelectronic Nanomaterials: Photoconductivity in Protein–Porphyrin Hybrids Wrapped around SWCNT
Adv. Funct. Mater., 2018, 28, 1704031
DOI: 10.1002/adfm.201704031
Keywords: Computational chemistry, Fullerenes

Miguel A. Maria-Solano, Eila Serrano-Hervás, Adrian Romero-Rivera, Javier Iglesias-Fernández, Sílvia Osuna
Role of conformational dynamics in the evolution of novel enzyme function
Chem. Commun., 2018, 54, 6622-6634
DOI: 10.1039/C8CC02426J
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Eila Serrano-Hervás, Guillem Casadevall, Marc Garcia-Borràs, Ferran Feixas, Sílvia Osuna
Epoxide Hydrolase Conformational Heterogeneity for the Resolution of Bulky Pharmacologically Relevant Epoxide Substrates
Chem. Eur. J., 2018, 24, 12254-12258
DOI: 10.1002/chem.201801068
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Adrian Romero-Rivera, Javier Iglesias-Fernández, Sílvia Osuna
Exploring the Conversion of ad -Sialic Acid Aldolase into al -KDO Aldolase
Eur. J. Org. Chem., 2018, 2018, 2603-2608
DOI: 10.1002/ejoc.201800103
Keywords: Molecular Dynamics, Biocatalysis, Non-covalent interactions

Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity
ACS Catal., 2017, 7, 8524-8532
DOI: 10.1021/acscatal.7b02954
Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable Catalysis

Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Computational tools for the evaluation of laboratory-engineered biocatalysts
Chem. Commun., 2017, 53, 284-297
DOI: 10.1039/C6CC06055B

Marc Garcia-Borràs, Sílvia Osuna, Josep M. Luis, Miquel Solà
Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures
Chem. Commun., 2017, 53, 4140-4143
DOI: 10.1039/C7CC01750B

Sara Vidal, Marta Izquierdo, Shamim Alom, Marc Garcia-Borràs, Salvatore Filippone, Sílvia Osuna, Miquel Solà, Richard J. Whitby, Nazario Martín
Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60
Chem. Commun., 2017, 10993-10996 , 53
DOI: 10.1039/C7CC05987F
Keywords: Computational chemistry, Confined space, Cycloaddition, Density Functional Theory, Endohedral fullerenes

Guangyue Li, Miguel A. Maria-Solano, Adrian Romero-Rivera, Sílvia Osuna, Manfred T. Reetz
Inducing high activity of a thermophilic enzyme at ambient temperatures by directed evolution
Chem. Commun., 2017, 53, 9454-9457
DOI: 10.1039/C7CC05377K
Keywords: Catalysis, Computational chemistry, Enzyme design, Sustainable Catalysis

Marc Garcia-Borràs, Josep M. Luis, Miquel Solà, Sílvia Osuna
The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes
Inorg. Chim. Acta, 2017, 468, 38-48
DOI: 10.1016/j.ica.2017.07.044
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Cycloaddition, Endohedral fullerenes

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