Successes and challenges in simulating the folding of large proteins.

ABSTRACT: Computational simulations of protein folding can be used to interpret experimental folding results, to design new folding experiments, and to test the effects of mutations and small molecules on folding. However, whereas major experimental and computational progress has been made in understanding how small proteins fold, research on larger, multidomain proteins, which comprise the majority of proteins, is less advanced. Specifically, large proteins often fold via long-lived partially folded intermediates, whose structures, potentially toxic oligomerization, and interactions with cellular chaperones remain poorly understood. Molecular dynamics based folding simulations that rely on knowledge of the native structure can provide critical, detailed information on folding free energy landscapes

SUBMITTER: Gershenson A 

PROVIDER: S-EPMC6952611 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature