Christopher Pfleger, Sebastian Radestock, Elena Schmidt and Holger Gohlke Global and local indices for characterizing biomolecular flexibility and rigidity Journal of Computational Chemistry 34
Being able to describe biomolecular flexibility and rigidity is essential for understanding their stability and function. Computational methods have been implemented that directly characterize biomolecular flexibility and rigidity by constraint network analysis (CNA). Here, concise definitions of existing and new indices derived from CNA are presented, the relation between, and the scope and limitations of them analyzed, and their informative value compared. As a showcase, the structural stability of the calcium binding protein α-lactalbumin is probed.
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