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

Darrin M. York, Tai-Sung Lee, Weitao Yang
Phys. Rev. Lett. (1998) 80, 5011-5014
DOI: 10.1103/PhysRevLett.80.5011

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.


Research Areas: Quantum Biophysics

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