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Results: 26

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

Daniel F.A.R. Dourado, Marcel Swart, Alexandra Teresa Pires Carvalho
Why the flavin dinucleotide cofactor needs to be covalently linked to Complex II of the electron transport chain for conversion of FADH2 to FAD
Chem. Eur. J., 2018, 24, 5246-5252
DOI: 10.1002/chem.201704622
Keywords: Computational chemistry, Metalloproteins, Electron and energy transfer, Reaction mechanisms, Molecular Dynamics simulations

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

Alexandra T. P. Carvalho, Marcel Swart
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Sulfur Clusters
J. Chem. Inf. Model., 2014, 54, 613-620
DOI: 10.1021/ci400718m
Keywords: Molecular Dynamics simulations

Alexandra T. P. Carvalho, Pedro A. Fernandes, Marcel Swart, Joost N. P. Van Stralen, F. Matthias Bickelhaupt, Maria J. Ramos
Role of the variable active site residues in the function of thioredoxin family oxidoreductases
J. Comput. Chem., 2009, 30, 710-724
DOI: 10.1002/jcc.21086
Keywords: Molecular Dynamics simulations

Alexandra T. P. Carvalho, Marcel Swart, Joost N. P. Van Stralen, Pedro A. Fernandes, Maria J. Ramos, F. Matthias Bickelhaupt
Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues
J. Phys. Chem. B, 2008, 112, 2511-2523
DOI: 10.1021/jp7104665
Keywords: Molecular Dynamics simulations