Title: A quantum mechanical free energy method based on Feynman's path integral formulation

 

Abstract: One of the most promising potential applications of quantum information science can be found within the field of computer-aided drug discovery (CADD). Quantum computing can in principle be the key to finding cures for almost any type of disease. In between quantum information science and CADD lies computational chemistry, which is part of the bridge connecting these two fields and which provides many of the methods and tools already utilized in CADD. Among them are methods for estimating the free energy of binding, which is arguably the most important quantity in CADD. In the main part of this talk, a novel free energy method will be described which is based on the path integral formulation of quantum mechanics, and which allows taking nuclear quantum effects explicitly into account.