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Electronic structure of proteins and DNA: solid-state aspects.

J J Ladik

    Ciba Foundation Symposium
    |January 1, 1978
    PubMed
    Summary
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    This study calculates ab initio band structures for periodic proteins and DNA using the Hartree-Fock method. It corrects these for excitonic and correlation effects, and explores perturbations from electron acceptors or carcinogens.

    Area of Science:

    • Computational Chemistry
    • Biophysics
    • Quantum Mechanics

    Background:

    • The Hartree-Fock method is extended to periodic systems like polymers and crystals.
    • Linear Combination of Atomic Orbitals (LCAO) is used for ab initio calculations.

    Purpose of the Study:

    • To calculate self-consistent-field LCAO band structures for periodic protein and DNA models.
    • To correct these band structures for excitonic and correlation effects.
    • To investigate the impact of local perturbations on biopolymer electronic structures.

    Main Methods:

    • Generalization of Hartree-Fock method for periodic systems.
    • Ab initio self-consistent-field LCAO calculations.
    • Correction for excitonic and correlation effects.

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  • Self-consistent resolvent method for local perturbations.

    • Main Results:

    • Calculated band structures for polyglycine, polyalanine, poly(Gly-Ala), and four homopolynucleotides.
    • Demonstrated corrections for excitonic and long-range correlation effects.
    • Outlined methods for calculating short-range correlation and effects in partially filled bands.
    • Discussed local perturbations from electron acceptors and DNA-bound carcinogens.

    Conclusions:

    • The study provides a framework for calculating electronic band structures of biopolymers.
    • Methods are presented for incorporating excitonic, correlation, and perturbation effects.
    • The Coherent Potential Approximation is suggested for aperiodic systems.