Approaches to modeling protein flexibility during drug design
نویسندگان
چکیده
منابع مشابه
Accommodating protein flexibility in computational drug design.
The need to account for the dynamic behavior of a receptor has long been recognized as a complicating factor in computational drug design. The use of a single, rigid protein structure—usually from a high-quality X-ray crystal structure— still is the standard in most applications (Zheng and Kyle, 1997; Walters et al., 1998). The choice to use a single protein structure is usually based on speed....
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This work shows how to decrease the complexity of modeling flexibility in proteins by reducing the number of dimensions necessary to model important macromolecular motions such as the induced fit process. Induced fit occurs during the binding of a protein to other proteins, nucleic acids or small molecules (ligands) and is a critical part of protein function. It is now widely accepted that conf...
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INTRODUCTION Protein-ligand interactions play key roles in various metabolic pathways, and the proteins involved in these interactions represent major targets for drug discovery. Molecular docking is widely used to predict the structure of protein-ligand complexes, and protein flexibility stands out as one of the most important and challenging issues for binding mode prediction. Various docking...
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Going for gold To demonstrate the viability of this approach to manufacturing electrical circuitry, Kiehl’s team is investigating an assembly of gold nanoparticles into linear arrays on the DNA scaffolding. In their approach, a set of short DNA strands with different sequences are formed into DNA tiles that self-assemble into a DNA crystal.The particles are assembled onto the DNA scaffolding by...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2002
ISSN: 0108-7673
DOI: 10.1107/s0108767302088578