MEDOC: A fast, scalable and mathematically exact algorithm for the site-specific prediction of the protonation degree in large disordered proteins.

ABSTRACT: Intrinsically disordered regions are found in most eukaryotic proteins and are enriched in positively and negatively charged residues. While it is often convenient to assume these residues follow their model-compound pK_a values, recent work has shown that local charge effects (charge regulation) can upshift or downshift sidechain pK_a values with major consequences for molecular function. Despite this, charge regulation is rarely considered when investigating disordered regions. The number of potential charge microstates that can be populated through acid/base regulation of a given number of ionizable residues in a sequence, N , scales as ~2N . This exponential scaling makes the assessment of the full charge landscape of most proteins computationally intractable. To ad

SUBMITTER: Fossat MJ 

PROVIDER: S-EPMC11482746 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature