Local deformation studies of chain molecules: Differential conditions for changes of dihedral angles

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

New first and second‐order differential equations for changes of dihedral angles characterizing local deformations of chain molecules with fixed bond lengths and bond angles are derived. Two methods for integrating the differential relations are given. The proposed method is used to generate a path of locally deformed conformations around a β‐turn region of a small protein, bovine pancreatic trypsin inhibitor. The variable regions change their conformations by more than 3 Å root‐mean‐square distance value whereas the fixed regions stay within 0.02 Å. Possible applications of this method are in the field of computer graphics, Monte Carlo simulations, and energy minimization calculations of chain molecules.

Original languageEnglish (US)
Pages (from-to)1691-1704
Number of pages14
JournalBiopolymers
Volume26
Issue number10
DOIs
StatePublished - Oct 1987
Externally publishedYes

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Biomaterials
  • Organic Chemistry

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