AQUA-DUCT 1.0: structural and functional analysis of macromolecules from an intramolecular voids perspective.
Bioinformatics
; 36(8): 2599-2601, 2020 04 15.
Article
em En
| MEDLINE
| ID: mdl-31860077
ABSTRACT
MOTIVATION Tunnels, pores, channels, pockets and cavities contribute to proteins architecture and performance. However, analysis and characteristics of transportation pathways and internal binding cavities are performed separately. We aimed to provide universal tool for analysis of proteins integral interior with access to detailed information on the ligands transportation phenomena and binding preferences. RESULTS:
AQUA-DUCT version 1.0 is a comprehensive method for macromolecules analysis from the intramolecular voids perspective using small ligands as molecular probes. This version gives insight into several properties of macromolecules and facilitates protein engineering and drug design by the combination of the tracking and local mapping approach to small ligands. AVAILABILITY AND IMPLEMENTATION http//www.aquaduct.pl. SUPPLEMENTARY INFORMATION Supplementary data are available at Bioinformatics online.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Software
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Proteínas
Idioma:
En
Revista:
Bioinformatics
Ano de publicação:
2020
Tipo de documento:
Article