A Quantum-mechanical Approach for Constrained Macromolecular Chains

TL;DR

This paper compares classical and quantum-mechanical approaches to modeling constrained macromolecular chains at thermal equilibrium, highlighting recent developments in quantum methods and their potential advantages over classical dynamics.

Contribution

It reviews old and recent quantum-mechanical approaches for constrained macromolecular chains, emphasizing their fundamental differences and potential practical benefits.

Findings

Quantum approaches can address constraints differently than classical methods.

Recent quantum methods may offer advantages in certain modeling scenarios.

Classical and quantum descriptions may agree on some quantities but differ on others.

Abstract

Many approaches to three-dimensional constrained macromolecular chains at thermal equilibrium, at about room temperatures, are based upon constrained Classical Hamiltonian Dynamics (cCHDa). Quantum-mechanical approaches (QMa) have also been treated by different researchers for decades. QMa address a fundamental issue (constraints versus the uncertainty principle) and are versatile: they also yield classical descriptions (which may not coincide with those from cCHDa, although they may agree for certain relevant quantities). Open issues include whether QMa have enough practical consequences which differ from and/or improve those from cCHDa. We shall treat cCHDa briefly and deal with QMa, by outlining old approaches and focusing on recent ones.