Bond orbital framework for rapid calculation of environmental effects on molecular potential surfaces

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

A procedure is outlined to calculate rapidly potential surfaces of very large (bio) molecules. Using strictly localized orbitals as a basis set, the molecule is divided into a central part, treated at the SCF level, and the environment where the strictly localized character of the orbitals is maintained. Conformation of the active serine sidechain in α-chymotrypsin is discussed.

Original languageEnglish
Pages (from-to)499-501
Number of pages3
JournalChemical Physics Letters
Volume96
Issue number4
DOIs
Publication statusPublished - Apr 15 1983

    Fingerprint

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this