Image: Schematic view of the two main ensemble modeling approaches

Description: Pool-based ensemble modeling (left) starts by generating a pool of random or semi-random conformations based on the protein sequence. Subsets of conformations are selected iteratively from the pool and theoretical parameters are calculated for each conformer in the subset. The final ensemble consists of conformations for which the theoretical parameters are in agreement with the experimental data. MD-based approaches start by initiating short replica MD simulations in parallel using an initial conformation. The MD replicas are constrained with the experimental data. The final ensemble is a combination of the resulting replica runs.
Title: Schematic view of the two main ensemble modeling approaches
Credit: Computational approaches for inferring the functions of intrinsically disordered proteins, Frontiers in Molecular Biosciences
Author: Mihaly Varadi, Wim Vranken, Mainak Guharoy, Peter Tompa
Usage Terms: Creative Commons Attribution 4.0
License: CC BY 4.0
License Link: http://creativecommons.org/licenses/by/4.0
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