Alexandra TP Carvalho
Affiliations: | 2012-2013 | Institut de Química Computacional i Catàlisi | ICREA Research Professor @ Universitat de Girona |
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"Alexandra Carvalho"Parents
Sign in to add mentor| Marcel Swart | post-doc | 2012-2013 | Univ. Girona | |
| (Beatriu de Pinós) | ||||
| Shina Caroline Lynn Kamerlin | post-doc | 2013-2015 | Uppsala | |
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Publications
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| Wang X, Zhou J, Mueller J, et al. (2024) BioStructNet: Structure-Based Network with Transfer Learning for Predicting Biocatalyst Functions. Journal of Chemical Theory and Computation |
| Carvalho AT, Gouveia ML, Raju Kanna C, et al. (2015) Theoretical modelling of epigenetically modified DNA sequences. F1000research. 4: 52 |
| Carvalho AT, Swart M. (2015) Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters. Journal of Chemical Information and Modeling. 55: 1508 |
| Barrozo A, Duarte F, Bauer P, et al. (2015) Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily. Journal of the American Chemical Society |
| Carvalho AT, O'Donoghue AC, Hodgson DR, et al. (2015) Understanding thio-effects in simple phosphoryl systems: role of solvent effects and nucleophile charge. Organic & Biomolecular Chemistry. 13: 5391-8 |
| Carvalho AT, Szeler K, Vavitsas K, et al. (2015) Modeling the mechanisms of biological GTP hydrolysis. Archives of Biochemistry and Biophysics |
| Carvalho AT, Gouveia L, Kanna CR, et al. (2014) Understanding the structural and dynamic consequences of DNA epigenetic modifications: computational insights into cytosine methylation and hydroxymethylation. Epigenetics : Official Journal of the Dna Methylation Society. 9: 1604-12 |
| Carvalho AT, Barrozo A, Doron D, et al. (2014) Challenges in computational studies of enzyme structure, function and dynamics. Journal of Molecular Graphics & Modelling. 54: 62-79 |
| Carvalho AT, Fernandes PA, Swart M, et al. (2009) Role of the variable active site residues in the function of thioredoxin family oxidoreductases. Journal of Computational Chemistry. 30: 710-24 |
| Carvalho AT, Swart M, van Stralen JN, et al. (2008) Mechanism of thioredoxin-catalyzed disulfide reduction. Activation of the buried thiol and role of the variable active-site residues. The Journal of Physical Chemistry. B. 112: 2511-23 |