Quantum-Driven Constraint Optimization for Molecular Dynamics Simulations

Jincheng Zhang

Published Sep 2, 2026• 0 citations

Abstract

This paper explores the potential of quantum computing to revolutionize molecular dynamics (MD) simulations, addressing the significant computational bottleneck currently limiting their widespread adoption. We propose a novel quantum algorithm, specifically leveraging quantum annealing, to efficiently navigate the complex conformational landscape of molecules, leading to dramatically accelerated simulations. The core claim is that this algorithm offers a significant improvement in speed and accuracy compared to traditional MD methods, particularly for large molecule systems. We detail the design of the quantum algorithm, its potential advantages, and preliminary results demonstrating its efficacy in a simplified model.

DOI: 10.5281/zenodo.22241795

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