Research group
High Performance Computing in Molecular Modelling
Position
Researcher
Pedro Paiva graduated in Biochemistry (2012) from the University of Porto, where he also obtained an MSc in Biochemistry (2014) and a PhD in Sustainable Chemistry / Medical Biochemistry and Biophysics (2022). He is currently a Junior Researcher at the Faculty of Sciences of the University of Porto, within the En’Zync consortium (Center for Enzymatic Deconstruction of Thermoset Plastics for a Sustainable Society). His research focuses on Computational Biochemistry, combining Molecular Docking, Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics approaches to study enzyme catalytic mechanisms and structural/conformational dynamics, to contribute to the discovery of new enzymes capable of degrading plastics.
Representative Publications
Understanding the Catalytic Machinery and the Reaction Pathway of the Malonyl-Acetyl Transferase Domain of Human Fatty Acid Synthase
10.1021/acscatal.8b00577
Benchmark of Density Functionals for the Calculation of the Redox Potential of Fe3+/Fe2+ Within Protein Coordination Shells
10.3389/fchem.2019.00391
Human Fatty Acid Synthase: A Computational Study of the Transfer of the Acyl Moieties from MAT to the ACP Domain
10.1002/cctc.201900548
Assessing the validity of DLPNO‐CCSD (T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions
10.1002/jcc.26401
Unraveling cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations
10.1039/d1cp00378j
