Electrostatic isopotential maps for large biomolecules

Research output: Contribution to journalArticle

79 Citations (Scopus)

Abstract

A new method for the calculation of electrostatic isopotential maps, based on completely transferable bond orbitals, is proposed. According to the simple form of the potential term the amount of computational work is proportional to the first power of the number of valence electrons. Slater‐type atomic orbitals are used to construct the bond orbitals, thus all integrals can be calculated explicitly. The subtilisin charge‐relay system is studied as an example. It is found, in agreement with the results of Beppu and Yomosa, that the two protons transfer in a stepwise manner.

Original languageEnglish
Pages (from-to)265-272
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume16
Issue number2
DOIs
Publication statusPublished - 1979

Fingerprint

Subtilisin
Proton transfer
Biomolecules
Electrostatics
electrostatics
orbitals
Electrons
valence
protons
electrons

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Electrostatic isopotential maps for large biomolecules. / Náray-Szabó, G.

In: International Journal of Quantum Chemistry, Vol. 16, No. 2, 1979, p. 265-272.

Research output: Contribution to journalArticle

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