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Group Leader

Nuno Sousa Cerqueira is a Computational Chemist specialized in enzymatic catalysis using QM, QM/QM, and QM/MM methods and in the development of scientific software, with over 10 years of experience after his PhD, 62 publications in ISI Web of Science journals (+ 11 book chapters + 3 proceedings) and over 1050 citations in the field.

He is the PI in one project focused on the chemistry of the PLP enzymes (IF/01310/2013) and participates as a collaborator in other 7 projects devoted to the study of enzymatic catalysis involving among others, radical enzymes, enzymes with organic and inorganic co-factors, enzymes with catalytic triads, etc.

He was also awarded an FCT starting grant (IF2013), with a career project focused in the computational studies addressed to enzymatic catalysis and more specifically to the chemistry of PLP dependent enzymes.


Main Publications:

Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation.
Nuno M. F. S. A. Cerqueira, P. A. Fernandes, and M. J. Ramos
ChemPhysChem, DOI: 10.1002/cphc.201700339 (2017)

The catalytic mechanism of the PLP-dependent enzyme, histidine decarboxylase: a computational study.
H. Fernandes, Ramos, M.J. and Cerqueira, N.M.F.S.A.*
Chemistry – a European Journal, 23(38), 9162–9173 (2017)

Periplasmic nitrate reductase and formate dehydrogenase. Similar molecular architectures with very different enzymatic activities.
Nuno, M.F.S. A. Cerqueira*, Pablo J. Gonzalez, Pedro. A. Fernandes, José J.G. Moura and Maria João Ramos.
Accounts of Chemical Research, 48 (11), pp 2875–2884 (2015)


Full list of Publications: