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Title

Recent developments in molecular graphics : visualization of chemical structures and properties
Authors
Weber, Jacques
Morgantini, Pierre-Yves
Fluekiger, Peter Frank
Goursot, Annick
Published in The Visual Computer. 1991, vol. 7, no. 6, p. 158-169
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
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Structures
Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Research group Groupe Weber
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 https://archive-ouverte.unige.ch/unige:3043

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Deposited on : 2009-09-21

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