Quantum Mechanical Treatment of Biological Macromolecules in Solution using Linear-Scaling Electronic Structure Methods

Physical Review Letters vol. 80  p. 5011-5014  DOI: 10.1103/PhysRevLett.80.5011  Published: 1998-06-01 

Darrin M. York [ ] , Tai-Sung Lee [ ] , Weitao Yang

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A linear-scaling self-consistent field method for calculation of the electronic structure of biological macromolecules in solution is presented. The method is applied at the semiempirical Hartree-Fock level to the determination of heats of formation, solvation free energies, and density of electronic states for several protein and DNA systems.