Molecular Modeling and Computer-Aided Drug Design (CAAD) are now common parts of drug discovery projects, either to study protein-ligand complexes or to analyze the properties of organic molecules. The molecular modeling service benefit from a collaboration with Dr. Juan Francisco Cortés Benítez, who participated during the last years in a variety of collaborative projects with CHU de Québec-Université Laval Research Center members that concluded in publications.
Expertises :
- Prediction of physicochemical and ADME-Tox properties of small molecules.
- Electronic structure calculations by density functional theory (DFT), quantum mechanics (QM) and hybrid quantum/classical calculations (QM/MM).
- QSAR and QSPR modeling.
- Primary sequence analysis/alignment, secondary and tertiary protein structure prediction.
- Homology modeling and binding site identification.
- Blind docking, Site-specific Docking, and Virtual screening by molecular docking.
- Molecular dynamics simulations of Protein-Ligand complexes (including those that involve membrane proteins).