Conformational analysis by bond orbitals with delocalization corrections: Rotation of the ser‐195 side chain in α‐chymotrypsin

Peter R. Surján, G. Náray-Szabó, I. Mayer

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

A recently developed procedure for calculation of tails of localized molecular orbitals is applied in order to obtain approximate rotational potential curves. In order to calculate reliable rotational barriers, tails, originating from direct interactions between bonding and antibonding strictly localized orthogonal orbitals, have to be determined. This finding permits us to develop a fast approximate SCF semiempirical procedure offering a reliable tool for studying conformational problems in rather large (bio)molecules. As a first example, a model of the active site of α‐chymotrypsin was examined. According to our calculations, a hydrogen bond between Ser‐195 and His‐57 should exist.

Original languageEnglish
Pages (from-to)929-938
Number of pages10
JournalInternational Journal of Quantum Chemistry
Volume22
Issue number5
DOIs
Publication statusPublished - 1982

ASJC Scopus subject areas

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

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