Event Information
Rational Compound Design from Molecular Grand-Canonical Ensemble DFT
- Abstract:
The fundamental challenge of compound design, i.e. the reverse engineering of chemical compounds with predefined specific properties, originates in the high-dimensional combinatorial nature of chemical space. Chemical space is the hyper-space of a given set of molecular observables that is spanned by the grand-canonical variables (particle densities of electrons and nuclei) which define chemical composition. A rigorous description of chemical space within a molecular grand-canonical ensemble multi-component density functional theory framework is presented. Numerical results are presented for a molecular Fukui function, for finite temperature estimates of the redox potential of ammonia, and for intermolecular energies as a function of alchemical variations within the neutral and isoelectronic 10 proton system, including CH4, NH3, H2O, and HF.
Various flavors of rational compound design algorithms emerge straightforwardly from this theory. Results will be presented for the design of a non-peptidic enzyme inhibitor anti-cancer drug candidate, and for the tailoring of the highest occupied molecular orbital eigenvalue of boron-nitrogen doped mutants of benzene.
Host: Shahar Kienan of Beratan and Yang groups
Theory Seminar