Free Energy Methods Involving Quantum

Free Energy Methods Involving Quantum:
Plan for Homemade Generator:

Physics, Path Integrals, and Virtual Screenings

Development, Implementation and Application in Drug Discovery

This thesis was created within the graduate programs of the Berlin Mathematical

School (BMS) and the International Max Planck Research School for Compu-tational Biology and Scientific Computing (IMPRS-CBSC) of the Max Planck

Institute for Molecular Genetics (MPIMG), as well as within the Department of Mathematics and Computer Science and the Department of Physics of the Freie Universität Berlin.

Computational science has the potential to solve most of the problems which pharma-ceutical research is facing these days. In this field the most pivotal property is arguably the free energy of binding. Yet methods to predict this quantity with sufficient accuracy, reliability and efficiency remain elusive, and are thus not yet able to replace experimental determinations, which remains one of the unattained holy grails of computer-aided drug design (CADD). The situation is similar for methods which are used to identify promising new drug candidates with high binding affinity, which resembles a closely related endeavor in this field.

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