Rita P. Magalhães

Modelling Enzymatic Mechanisms with QM/MM Approaches: Current Status and Future Challenges

Rita P. Magalhães, Henrique S. Fernandes, Sérgio F. Sousa · Israel Journal of Chemistry · 2020 · 76 citations

Life Sciences, Biochemistry, Biocatalysis +16

Drug Repurposing Targeting Pseudomonas aeruginosa MvfR Using Docking, Virtual Screening, Molecular Dynamics, and Free-Energy Calculations

Tatiana F. Vieira, Rita P. Magalhães, Manuel Simões et al. · Antibiotics · 2022 · 50 citations · Full text

Pharmacy, Molecular Biology, Pharmacology +17

Identification of novel candidates for inhibition of<i>LasR</i>, a quorum-sensing receptor of multidrug resistant<i>Pseudomonas aeruginosa</i>, through a specialized multi-level<i>in silico</i>approach

Rita P. Magalhães, Tatiana F. Vieira, André Melo et al. · Molecular Systems Design & Engineering · 2022 · 22 citations

Life Sciences, Microbiology, Antimicrobial Resistance +15

Selection of Bis-Indolyl Pyridines and Triphenylamines as New Inhibitors of SARS-CoV-2 Cellular Entry by Modulating the Spike Protein/ACE2 Interfaces

Delphine Lapaillerie, Cathy Charlier, Veronique Guyonnet‐Dupérat et al. · Antimicrobial Agents and Chemotherapy · 2022 · 18 citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +17

The critical role of Asp206 stabilizing residues on the catalytic mechanism of the <i>Ideonella sakaiensis</i> PETase

Rita P. Magalhães, Henrique S. Fernandes, Sérgio F. Sousa · Catalysis Science & Technology · 2022 · 15 citations

Life Sciences, Biochemistry, Molecular Biology +13