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
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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