GEOM

A new tool for molecular modelling based on distance geometry calculations with NMR data

Michel Sanner, Armin Widmer, Hans Senn, Werner Braun

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

GEOM is a new graphics tool which allows the use of distance geometry to compute linear and cyclic structures typically arising in drug design situations. Modified amino acids or monomeric organic entities can be easily constructed in an interactive way and deposited in the library of the distance geometry program together with geometric information required for structure calculation in dihedral angle space. In addition, GEOM is able to produce all files needed to calculate a structure based on NMR data (NOE and J-coupling constraints) and it permits the graphic analysis and comparison of computed structures. The application of GEOM is demonstrated in three examples: modelling of cyclosporin A structures with and without a limited set of H-bond constraints and modelling of a cyclic hexapeptide with a full NMR data set.

Original languageEnglish
Pages (from-to)195-210
Number of pages16
JournalJournal of Computer-Aided Molecular Design
Volume3
Issue number3
DOIs
StatePublished - Sep 1989
Externally publishedYes

Fingerprint

Molecular modeling
Drug Design
Cyclosporine
Libraries
Nuclear magnetic resonance
Amino Acids
nuclear magnetic resonance
Geometry
Dihedral angle
geometry
files
amino acids
dihedral angle
Amino acids
drugs
Pharmaceutical Preparations
Datasets

Keywords

  • Computer graphics
  • Cyclic structures
  • Cyclosporin A
  • Distance geometry
  • H-bonds
  • Nuclear magnetic resonance

ASJC Scopus subject areas

  • Molecular Medicine

Cite this

GEOM : A new tool for molecular modelling based on distance geometry calculations with NMR data. / Sanner, Michel; Widmer, Armin; Senn, Hans; Braun, Werner.

In: Journal of Computer-Aided Molecular Design, Vol. 3, No. 3, 09.1989, p. 195-210.

Research output: Contribution to journalArticle

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