Atomic Motif Recognition in (Bio)Polymers: Benchmarks From the Protein Data Bank.

ABSTRACT: Rationalizing the structure and structure-property relations for complex materials such as polymers or biomolecules relies heavily on the identification of local atomic motifs, e.g., hydrogen bonds and secondary structure patterns, that are seen as building blocks of more complex supramolecular and mesoscopic structures. Over the past few decades, several automated procedures have been developed to identify these motifs in proteins given the atomic structure. Being based on a very precise understanding of the specific interactions, these heuristic criteria formulate the question in a way that implies the answer, by defining a list of motifs based on those that are known to be naturally occurring. This makes them less likely to identify unexpected phenomena, such as the occurrence of recurr

SUBMITTER: Helfrecht BA 

PROVIDER: S-EPMC6482324 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature