Accurate quantum-centric simulations of intermolecular interactions.

ABSTRACT: Modelling and simulating non-covalent interactions is challenging, as they are inherently weak, dynamic, and system-specific. Common predictive methods often require trading the accuracy for reducing the otherwise cumbersome computational cost. To date, the most accurate approaches, achieving chemical accuracy, rely on quantum mechanical descriptions of non-covalent interactions, which limits their scalability. Whether quantum computing could overcome these limitations is still unclear, as such methods need to be redesigned for quantum hardware. Here, we take the first step in this direction by presenting quantum-centric simulations of non-covalent interactions using a supramolecular approach for binding energy calculations. We use a sample-based quantum diagonalization (SQD) approach to s

SUBMITTER: Kaliakin D 

PROVIDER: S-EPMC12507674 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature