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.
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: