Biomolecular SIMulations Research Group
PLP-dependent enzymes as important biocatalysts for the pharmaceutical, chemical and food industries: a structural and mechanistic perspective Juliana F. Rocha, André F. Pina, Sérgio F. Sousa and Nuno M. F. A. Sousa …
Formation of Unstable and very Reactive Chemical Species Catalyzed by Metalloenzymes: A Mechanistic Overview Henrique S. Fernandes, Carla S. Silva Teixeira, Sérgio F. Sousa, and Nuno M. F. S. A. …
The catalytic mechanism of the Serine Hydroxymethyltransferase – a computational ONIOM QM/MM study Henrique S. Fernandes, Maria João Ramos, and Nuno M. F. S. A. Cerqueira DOI: 10.1021/acscatal.8b02321 | ACS …
Mechanistic Studies of a Flavin Monooxygenase: Sulfur Oxidation of Dibenzothiophenes by DszC Ana C. C. Barbosa, Rui P. P. Neves, Sérgio F. Sousa, Maria J. Ramos, and Pedro A. Fernandes …
Small phospho-donors phosphorylate MorR without inducing protein conformational changes Nathália S.S. Castro, César A.T. Laia, Biplab K. Maiti, Nuno M.F.S.A. Cerqueira, Isabel Moura, and Marta S.P. Carepo DOI: 10.1016/j.bpc.2018.05.009 | Biophysical Chemistry Abstract Phosphorylation is an essential mechanism of protein control and plays an …
Analyzing PEGylation through Molecular Dynamics Simulations Dr. Sérgio F. Sousa, Dr. Joana Peres, Dr. Manuel Coelho, and Tatiana F. Vieira DOI: 10.1002/slct.201800855 | ChemistrySelect Abstract Poly(ethylene) glycol (PEG) is the most used …
Total stereo-selective Michael Addition of N- and S- nucleophiles to a D-erythrosyl 1,5-lactone derivative. Experimental and theoretical studies devoted to the synthesis of 2,6-dideoxy-4-functionalized-D-ribono-hexono-1,4-lactone Juliana F. Rocha, David S. Freitas, …
Cover DOI: https://doi.org/10.1002/jcc.25372 Abstract The molUP plugin, developed by Henrique Silva Fernandes and colleagues and described on page 1344, overcomes some of the most common problems in computational chemistry concerning …