Résumé
The growth of computational power, provided by new hardware technologies andthe development of better theoretical methods and algorithms, allows more than ever animprovement in the reliability of computational predictions in medical sciences, along with abetter understanding of the underlying molecular mechanisms. However, one limitation ofcomputational chemistry approaches in the field of biological systems is the complexity of themolecules and the environment in which such molecules are to be studied. Important issuessuch as the determination of molecular properties which depend on the electronic structureface a considerable challenge when all-electron methodologies are required in theinvestigation. The most rigorous and sophisticated electronic structure methodologies, likedensity functional theory (DFT), are usually overwhelmed by the molecular size of mostpharmacological targets. However, important implementations were recently achieved by thedevelopers group of the computational chemistry code deMon2k. Knowing that thecomputation of electrostatic interaction integrals is an important bottleneck in all-electroncalculations three new implementations have been worked out in order to eliminate suchbottleneck. These implementations allow deMon2k now to explore biological andpharmacological systems in the framework of all-electron DFT methodologies.