Interactive modeling of supramolecular assemblies

Thomas J. Macke, Bruce S. Duncan, David S. Goodsell, Arthur J. Olson

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The modeling of supramolecular structure presents two major challenges: (1) managing the large amount of sequence, structural and biochemical data, and (2) presenting the data to the user in a flexible and comprehensible manner that addresses these problems. We describe a visualization environment for the creation and analysis of supramolecular models. A set of modular symmetry tools, collectively called SymGen, has been created, providing a flexible platform for the creation of complex assemblies, with interactive control of all symmetry elements and their parameters. A second tool, SymSearch, allows a range of parameters defined within SymGen to be sampled and the resulting conformations to be evaluated. The environment avoids information overload, caused by the large number of atoms in supramolecular complexes, by using a multiresolution spherical harmonic representation that allows the user to display only essential features. Spherical harmonic.s also enables control of the triangulation level, allowing the user to reduce the complexity of the geometric description to retain interactive speed. The visual fidelity of the surface data is retained by using texture maps that are independent of the resolution of the underlying triangulation. We describe the design and implelementation of this environment, and three illustrative examples of its utility.

Original languageEnglish (US)
Pages (from-to)115-120+162-163
JournalJournal of Molecular Graphics and Modelling
Volume16
Issue number3
DOIs
StatePublished - Jan 1 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Computer Graphics and Computer-Aided Design
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Interactive modeling of supramolecular assemblies'. Together they form a unique fingerprint.

Cite this