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APS » Journals » Phys. Rev. Lett. » Volume 80 » Issue 22
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Phys. Rev. Lett. 80, 5011–5014 (1998)

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

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Darrin M. York*
Laboratoire de Chimie Biophysique, Institut le Bel, Université Louis Pasteur, 4 rue Blaise Pascal, 67000 Strasbourg, France
and Department of Checmistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138

Tai-Sung Lee and Weitao Yang
Department of Chemistry, Duke University, Durham, North Carolina 27708-0354

Received 24 December 1997; published in the issue dated 1 June 1998

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.

© 1998 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.80.5011
DOI:
10.1103/PhysRevLett.80.5011
PACS:
87.15.-v

*Corresponding author.

 
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