Electronic Structure Properties of Solvated Biomolecules: A Quantum Approach for Macromolecular Characterization

Jana Khandogin, Anguang Hu, Darrin M. York

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Linear-scaling electronic structure calculations of solvated biomolecules have been carried out using a semiempirical Hamiltonian and a new smooth solvation potential. These methods afford a new way of generating macromolecular properties that include quantum electronic structure. In addition to the widely used classical electrostatic potential maps based on empirically derived static point charges, now fully quantum mechanical electrostatic potentials that include electronic polarization are possible. Linear-scaling electronic structure methods provide a host of response properties of the electron density such as linear response functions, local hardness functions, and Fukui functions. It is the hope that these indices will extend insight into problems of biological macromolecular characterization.

Original languageEnglish (US)
Pages (from-to)1562-1571
Number of pages10
JournalJournal of Computational Chemistry
Volume21
Issue number16
DOIs
StatePublished - Dec 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Computational Mathematics

Keywords

  • Electronic structure
  • Linear scaling
  • Macromolecular characterization
  • Solvated biomolecules

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