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Flexibility analysis of biomacromolecules with application to computer-aided drug design.

Simone Fulle, Holger Gohlke

Institute of Pharmaceutical and Medicinal Chemistry, Department of Mathematics and Natural Sciences, Heinrich-Heine-University, Düsseldorf, Germany.

Methods in molecular biology (Clifton, N.J.) 2012


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    Flexibility characteristics of biomacromolecules can be efficiently determined down to the atomic level by a graph-theoretical technique as implemented in the FIRST (Floppy Inclusion and Rigid Substructure Topology) and ProFlex software packages. The method has been successfully applied to a series of protein and nucleic acid structures. Here, we describe practical guidelines for setting up and performing a flexibility analysis, discuss current bottlenecks of the approach, and provide sample applications as to how this technique can support computer-aided drug design approaches.

    Citation

    Simone Fulle, Holger Gohlke. Flexibility analysis of biomacromolecules with application to computer-aided drug design. Methods in molecular biology (Clifton, N.J.). 2012;819:75-91

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    PMID: 22183531

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