Quantum Resources Required for Binding Affinity Calculations of Amyloid beta

TL;DR

This paper estimates the quantum computational resources needed to calculate the binding affinity of amyloid beta to metal centers, aiming to facilitate quantum approaches for understanding neurodegenerative disease mechanisms.

Contribution

It provides a detailed workflow and resource estimates for quantum algorithms applied to amyloid beta binding affinity calculations, a novel application in this context.

Findings

Quantum resource estimates for binding affinity calculations

Workflow for quantum computation of amyloid beta interactions

Assessment of logical and hardware-level quantum requirements

Abstract

Amyloid beta, an intrinsically disordered protein, plays a seemingly important but not well-understood role in neurodegenerative diseases like Alzheimer's disease. A key feature of amyloid beta, which could lead to potential therapeutic intervention pathways, is its binding affinity to certain metal centers, like iron and copper. Numerically calculating such binding affinities is a computationally challenging task, involving strongly correlated metal centers. A key bottleneck in understanding the binding affinity is obtaining estimates of the ground state energy. Quantum computers have the potential to accelerate such calculations but it is important to understand the quantum resources required. In this work, we detail a computational workflow for binding affinity calculations for amyloid beta utilizing quantum algorithms, providing estimated quantum resources required, at both the logical and hardware level.