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Scientific article
English

Recent developments in molecular graphics : visualization of chemical structures and properties

Contributors

Weber, Jacques; Morgantini, Pierre-Yves; Fluekiger, Peter Frank; Goursot, Annick

Published in

The visual computer, vol. 7, no. 6, p. 158-169

Publication date

1991

Abstract

As three-dimensional models of chemical objects are essential tools for understanding their intimate structure and function, nowadays molecular graphics techniques allow building, visualizing, and manipulating, of complex molecular structures and their related properties. This paper presents several developments recently achieved in this field, namely: the representation of macromolecular structures such as proteins; the modelization of molecular envelopes as dot surfaces, mesh surfaces, and solid models; the evaluation and visualization of color-coded reactivity indices based on intermolecular interaction energies. The last application is shown to be particularly useful in several applications, such as molecular recognition and drug design.

Keywords

  • Molecular graphics
  • Computational chemistry
  • Molecular models
  • 3D models
  • Molecular recognition
  • Chemical reactivity

UNIGE affiliation entities

UNIGE research groups

Citation (ISO format)

WEBER, Jacques et al. Recent developments in molecular graphics : visualization of chemical structures and properties. In: The visual computer, 1991, vol. 7, n° 6, p. 158–169. doi: 10.1007/BF01901186

Identifiers

Journal ISSN

0178-2789
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Technical informations

Creation

21/09/2009 16:19:42

First validation

21/09/2009 16:19:42

Update

14/03/2023 15:13:19

Status update

14/03/2023 15:13:19

Last indexation

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