Weighted families of contact maps to characterize conformational ensembles of (highly-)flexible proteins.

ABSTRACT:

Motivation

Characterizing the structure of flexible proteins, particularly within the realm of intrinsic disorder, presents a formidable challenge due to their high conformational variability. Currently, their structural representation relies on (possibly large) conformational ensembles derived from a combination of experimental and computational methods. The detailed structural analysis of these ensembles is a difficult task, for which existing tools have limited effectiveness.

Results

This study proposes an innovative extension of the concept of contact maps to the ensemble framework, incorporating the intrinsic probabilistic nature of disordered proteins. Within this framework, a conformational ensemble is characterized through a weighted family of contact maps. To achiev

SUBMITTER: Gonzalez-Delgado J 

PROVIDER: S-EPMC11530230 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature