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Results: 6

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

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

Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna
Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium
Org. Biomol. Chem., 2017, 15, 8827-8835
DOI: 10.1039/C7OB01847A
Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms