Determine vibron–phonon and electron–phonon interaction constants in polypeptide chains

Determine the vibron–phonon and electron–phonon interaction constants for various polypeptide chains, whose values remain largely unknown, for example by using measurements of the probabilities of vibron or electronic excitations at different structural elements as inputs to the finite-chain small-polaron (Holstein–Lang–Firsov) correlation-function framework developed here.

Background

The paper develops an analytical model for resonant quantum excitation transport in finite biomolecular chains at finite temperature. Starting from the Holstein Hamiltonian and applying the Lang–Firsov transformation, the authors derive correlation functions that yield time-dependent probabilities for an excitation to appear at specific structural elements of the chain.

These predictions enable, in principle, parameter inference from experimental data. The authors explicitly note that vibron–phonon and electron–phonon interaction constants are largely unknown for many polypeptide systems, and that measured excitation probabilities across the chain could be used within their framework to estimate these constants.