We draw on the latest software and state-of-the-art computational tools to facilitate the following services for our clients:
- Molecular modeling of therapeutic targets and counterreceptors
- Molecular dynamics simulations
- Structure- and pharmacophore- based drug design
- Docking studies
- In silico ADME prediction
- Quantum mechanic calculations
Generation of mathematical models to describe reactivity and selectivity in organic, organometallic and inorganic reactions.
Generation of databases that include atomic and molecular descriptors of organic and inorganic molecules.
Prediction and understanding of reaction pathways.
Identification of intermediates and quantification of activation barriers.
