Over the past decade, concepts of network theory in combination with dynamical information from conformational ensembles have been widely applied to gain insights in understanding allosteric regulation in biomolecules. The main challenge in mapping out the information propagating between amino acids is due to the large fluctuations in protein dynamics that cause instability of the network topology. To solve this problem, we introduced the current flow betweenness scheme, which originated from electrical network theory. The current flow betweenness provides a significant improvement in the convergence of the allosteric networks. The streamlined protocol, specially optimized for handling large proteins containing thousands of amino acids, is provided as a set of flexible and interactive notebook style scripts.

Current flow allostery: A program for improving protein dynamic network convergence

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.