'Docking process' presentation slideshows

Computational Drug Design

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protein carbohydrate

Carbohydrates are involved in many important signaling pathways, and carbohydrate recognition is a key component of many biological processes including innate immunity, metabolism, and immune response. For example, glycans located on cell surfaces or secreted biomolecules play a crucial role in cellu2013cell interaction, including the interaction between host cell and pathogens. The physiological and pathological significance of glycanu2013protein interactions are drawing increasing attention in the field of structure-based drug design. However, it has been notoriously difficult to study these interactions by X-ray crystallography since the sugar moieties usually have a heterogeneous chemical structure and conformation. Computational molecular modeling techniques offer an attractive alternative method for the study of protein-carbohydrate recognition and specificity.

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protein protein docking

Proteinu2013protein interactions play essential roles in various aspects of cellular processes, including metabolic control, signal transduction, gene regulation, and cell communication. Genome-wide proteomics studies provide an increasing list of interacting proteins, but only a small fraction of the potential complexes is amenable to direct experimental analysis. Knowing the structural details of a protein-protein interaction helps us understand the mechanism of such interaction, and thus the function of participating proteins. However, crystal structures of protein complexes are more difficult to get than individual proteins. Furthermore, many protein interactions are transient, which makes studying them by crystallography and NMR even more problematic. Hence, the need for fast and robust computational approaches to reliably predict the structures of proteinu2013protein complexes is growing.

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