Benchmarking Molecular Dynamics Force Fields for All-Atom Simulations of Biological Condensates.

ABSTRACT: Proteins containing intrinsically disordered regions are integral parts of the cellular signaling pathways and common components of biological condensates. Point mutations in the protein sequence, genetic at birth or acquired through aging, can alter the properties of the condensates, marking the onset of neurodegenerative diseases such as ALS and dementia. While the all-atom molecular dynamics method can, in principle, elucidate the conformational changes that arise from point mutations, the applications of this method to protein condensate systems is conditioned upon the availability of molecular force fields that can accurately describe both structured and disordered regions of such proteins. Using the special-purpose Anton 2 supercomputer, we benchmarked the efficacy of nine presently

SUBMITTER: Sarthak K 

PROVIDER: S-EPMC11169342 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature