Configurational Entropy of Folded Proteins and Its Importance for Intrinsically Disordered Proteins.

ABSTRACT: Many pairwise additive force fields are in active use for intrinsically disordered proteins (IDPs) and regions (IDRs), some of which modify energetic terms to improve the description of IDPs/IDRs but are largely in disagreement with solution experiments for the disordered states. This work considers a new direction-the connection to configurational entropy-and how it might change the nature of our understanding of protein force field development to equally well encompass globular proteins, IDRs/IDPs, and disorder-to-order transitions. We have evaluated representative pairwise and many-body protein and water force fields against experimental data on representative IDPs and IDRs, a peptide that undergoes a disorder-to-order transition, for seven globular proteins ranging in size from 130 to

SUBMITTER: Liu M 

PROVIDER: S-EPMC8037987 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature