Research group
High Performance Computing in Molecular Modelling
Position
Researcher
I am an Assistant Researcher (CEECIND/02017/2018) at LAQV@REQUIMTE (DQB-Faculty of Sciences - University of Porto).
My expertise focuses on computational chemistry, protein modelling and drug design in silico studies: protein engineering, protein-protein and protein-ligand interactions; docking, structure-based and virtual screening; molecular dynamics simulations and quantum-mechanics/molecular-mechanics methods; and machine learning. I also attained skillful knowledge in biophysical assays (kinetic assays, fluorescence quenching, circular dichroism and dynamic light scattering.
My current scientific areas of interest: in silico study of mechanisms of action, protein-polyphenol interactions and drug design.
Representative Publications
Mechanistic Pathway on Human alpha-Glucosidase Maltase-Glucoamylase Unveiled by QM/MM Calculations
10.1021/acs.jpcb.8b01321
Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations
10.1002/chem.201705090
Understanding the Rate-Limiting Step of Glycogenolysis by Using QM/MM Calculations on Human Glycogen Phosphorylase
10.1002/cmdc.201800218
In vitro gastrointestinal absorption of red wine anthocyanins - Impact of structural complexity and phase II metabolization
10.1016/j.foodchem.2020.126398
Membrane partition of bis-(3-hydroxy-4-pyridinonato) zinc(ii) complexes revealed by molecular dynamics simulations
10.1039/C8RA03602K
A 1000-year-old mystery solved: unlocking the molecular structure for the medieval blue from Chrozophora tinctoria, also known as folium.
10.1126/sciadv.aaz7772
