NQCP Friday Life in Quantum - Raffaele Santagati

Drug design on quantum computers

Quantum computers are expected to yield speed-ups for calculating electronic structure problems of strongly correlated quantum systems, which are impractical on classical machines.  Drug design is often mentioned as one of the main future applications of such protocols on quantum computers, but what this entails is often not clearly stated. In this talk, we will discuss what drugs are and how they relate to those calculations for which quantum computers are expected to give an advantage. We will also explore some use cases and some of the recent exploratory scientific results from the quantum lab at Boehringer Ingelheim, such as the computational cost for the calculation of the ground state of a biologically relevant system, the calculation of Binding affinity and of the molecular forces and other energy gradients on quantum computers. 

 Ref: R. Santagati,  A. Aspuru-Guzik, R. Babbush, M. Degroote, L. Gonzalez, E. Kyoseva, N. Moll, M. Oppel, R. M. Parrish, N. C. Rubin, M. Streif,  C. S. Tautermann, H. Weiss, N. Wiebe, and C. Utschig-Utschig, Drug Design on Quantum Computers, arXiv:2301.04114 (2023).

Afterwards, there will be coffee in Fb7.