Solvatation de syst\`emes d'int\'er\^et pharmaceutique : apports de la th\'eorie de la fonctionnelle de la densit\'e mol\'eculaire

Abstract

Drug development is time and cost-consuming: It takes in average 10 years and 1 billion euros to move from a therapeutic target to a new drug. To speedup this process and reduce its cost, numerical simulation are massively used. Nevertheless, they remain limited, one reason of which is the huge amount of solvent molecules to consider. The molecular density functional theory is a liquid state theory that allows the study of the solvation thermodynamics of solutes of arbitrary shape. MDFT predicts, in few seconds only, the free energy of solvation and the solvent profils. These parameters are at the heart of many others calculation used by the pharmaceutical industry. This thesis is the first step towards these applications. For that purpose, we adapted the theory as well as the associated code to this new target, then applied them to system of biological interest.