Research group
High Performance Computing in Molecular Modelling
Position
Researcher
Pedro Paiva graduated in Biochemistry (2012) in the University of Porto, holds a MSc degree in Biochemistry (2014) and a PhD in Sustainable Chemistry / Medical Biochemistry and Biophysics (M2B) from the same University. He is currently developing post-doctoral research at the High Performance Computing in Molecular Modelling group of LAQV/REQUIMTE. His main research area is Computational Biochemistry, with a particular interest in the study of catalytic mechanisms of enzymes with therapeutic potential, using Molecular Dynamics and Quantum Mechanics/Molecular Mechanics methods.
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
