New designs for MRI contrast agents. - Pedro Alexandrino Fernandes; Alexandra T. P. Carvalho; A. T. Marques; A. L. F. Pereira; A. P. S. Madeira; Ana Sofia P. Ribeiro; A. F. R. Carvalho; E. T. A. Ricardo; F. J. V. Pinto; Hélder A. Santos; H. D. G. Mangericão; H. M. Martins; et al. (J. Comput. Aided Mol. Des., 2003)

Determination of the pKa between the active site cysteines of thioredoxin and DsbA. - Alexandra T. P. Carvalho; Pedro Alexandrino Fernandes; Maria João Ramos (J. Comput. Chem., 2006)

Role of the variable active site residues in the function of thioredoxin family oxidoreductases. - Alexandra T. P. Carvalho; Pedro Alexandrino Fernandes; Marcel Swart; Joost N. P. Van Stralen; Friedrich Matthias Bickelhaupt; Maria João Ramos (J. Comput. Chem., 2009)

Parameters for molecular dynamics simulations of iron-sulfur proteins. - Alexandra T. P. Carvalho; Ana F. S. Teixeira; Maria João Ramos (J. Comput. Chem., 2013)

Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters. - Alexandra T. P. Carvalho; Marcel Swart (J. Chem. Inf. Model., 2014)

Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters. - Alexandra T. P. Carvalho; Marcel Swart (J. Chem. Inf. Model., 2015)