Quantum mechanical treatment of biological macromolecules in solution using linear-scaling electronic structure methods


Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • York, DM; Lee, TS; Yang, W

Published Date

  • January 1, 1998

Published In

Volume / Issue

  • 80 / 22

Start / End Page

  • 5011 - 5014

Electronic International Standard Serial Number (EISSN)

  • 1079-7114

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/PhysRevLett.80.5011

Citation Source

  • Scopus