Determining a location of a molecular entity at an interaction site of a macromolecule using a quantum computer

A hybrid computing system for determining one or more locations of one or more molecular entities at one or more interaction sites of a protein respectively comprising a quantum computer comprising a plurality of qubits forming a quantum register and a classical computer, wherein the system is configured to perform the steps of:

• encoding a problem of determining one or more locations of one or more molecular entities at one or more interaction sites of a macromolecule, such as a protein, into a problem Hamiltonian, the encoding including mapping a density distribution of the one or more molecular entities at the one or more interaction sites of a protein onto the plurality of qubits of the quantum computer, each qubit being associated with a location in the density distribution and defining a possible location of a molecular entity at the one or more interaction sites;
• computing parameters for generating one or more control signals for configuring the quantum computer in a state of the problem Hamiltonian;
• evolving the plurality of qubits of the quantum computer based on the control signals and measuring a state of the quantum computer;
• and,
• determining one or more candidate locations for a molecular entity at the one or more interaction sites based on the measured state.