HyperBeta: characterizing the structural dynamics of proteins and self-assembling peptides.

ABSTRACT: Self-assembling processes are ubiquitous phenomena that drive the organization and the hierarchical formation of complex molecular systems. The investigation of assembling dynamics, emerging from the interactions among biomolecules like amino-acids and polypeptides, is fundamental to determine how a mixture of simple objects can yield a complex structure at the nano-scale level. In this paper we present HyperBeta, a novel open-source software that exploits an innovative algorithm based on hyper-graphs to efficiently identify and graphically represent the dynamics of [Formula: see text]-sheets formation. Differently from the existing tools, HyperBeta directly manipulates data generated by means of coarse-grained molecular dynamics simulation tools (GROMACS), performed using the MARTINI forc

SUBMITTER: Nobile MS 

PROVIDER: S-EPMC8032683 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature