GISA: using Gauss Integrals to identify rare conformations in protein structures.

ABSTRACT: The native structure of a protein is important for its function, and therefore methods for exploring protein structures have attracted much research. However, rather few methods are sensitive to topologic-geometric features, the examples being knots, slipknots, lassos, links, and pokes, and with each method aimed only for a specific set of such configurations. We here propose a general method which transforms a structure into a "fingerprint of topological-geometric values" consisting in a series of real-valued descriptors from mathematical Knot Theory. The extent to which a structure contains unusual configurations can then be judged from this fingerprint. The method is not confined to a particular pre-defined topology or geometry (like a knot or a poke), and so, unlike existing methods, i

SUBMITTER: Gronbæk C 

PROVIDER: S-EPMC7293858 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature