Glykowissenschaften, ein neuer Einsatzbereich der Bioinformatik

Böhne, Andreas; Wetter, Thomas C.; Lang, Elke; Lieth, Claus‐Wilhelm von der

doi:10.1007/978-3-642-58322-3_16

Informatik Aktuell

2000

DOI: 10.1007/978-3-642-58322-3_16

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Glykowissenschaften, ein neuer Einsatzbereich der Bioinformatik

Andreas Böhne

Thomas C. Wetter

Elke Lang

et al.

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2001

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“…The work presented is part of a larger project [25] trying to establish bioinformatics tools for complex carbohydrate structures and to cross-reference sugar structures with existing data collections in the proteomics field.…”

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confidence: 99%

GLYCOSYLATION OF PROTEINS: A COMPUTER BASED METHOD FOR THE RAPID EXPLORATION OF COMFORMATIONAL SPACE OF N-GLYCANS

Böhne

Lieth

2001

Biocomputing 2002

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Inspection of protein databases suggests that as many as 70% of proteins have potential Nglycosylation sites. Unfortunately glycoproteins often refuse to crystallize and NMR techniques do not allow an unambiguous determination of the complete conformation of the sugar part. Therefore, time-consuming complex simulation methods are often used to explore the conformational space of N-glycans. The generation of a comprehensive data base describing the conformational space of larger fragments of N-glycans taking into account the effects of branching is presented. High-temperature molecular dynamics simulations of essential N-glycan fragments are performed until conformational equilibrium has been reached. Free energy landscapes are calculated for each glycosidic linkage. All possible conformations for each N-glycan fragment are automatically assigned, ranked according to their relative population and stored in a database. These values are recalled for the generation of a complete set of all possible conformations for a given N-glycan topology. The constructed conformations are ranked according to their energy content. Since this approach allows to explore the complete conformational space of a given N-glycan within a few minutes of CPU-time on a standard PC, it is well suited to be used as a Web-Based application.

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confidence: 99%

GLYCOSYLATION OF PROTEINS: A COMPUTER BASED METHOD FOR THE RAPID EXPLORATION OF COMFORMATIONAL SPACE OF N-GLYCANS

Böhne

Lieth

2001

Biocomputing 2002

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Glykowissenschaften, ein neuer Einsatzbereich der Bioinformatik

Cited by 1 publication

References 11 publications

GLYCOSYLATION OF PROTEINS: A COMPUTER BASED METHOD FOR THE RAPID EXPLORATION OF COMFORMATIONAL SPACE OF N-GLYCANS

GLYCOSYLATION OF PROTEINS: A COMPUTER BASED METHOD FOR THE RAPID EXPLORATION OF COMFORMATIONAL SPACE OF N-GLYCANS

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