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Electronic structure of proteins and DNA: solid-state aspects
Ciba Foundation Symposium
|January 1, 1978
Summary
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.
- 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.